CID 16134008

Teicoplanin deriv.

Structural Information

Molecular Formula
C103H130Cl2N11O32
SMILES
CCCCCCCCCC[N+](C)(C)CCCNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]([C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)CCCCCCC(C)C)OC2=C(C=C(C[C@@H]3C(=O)N[C@@H](C4=CC(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N3)N)O)O)C(=O)N[C@H]8C(=O)N5)C=C2)Cl)Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C(=O)N1)O
InChI
InChI=1S/C103H129Cl2N11O32/c1-7-8-9-10-11-12-15-18-31-116(5,6)32-19-30-107-96(135)81-60-43-57(122)44-69(143-103-91(132)90(131)87(128)74(47-119)146-103)76(60)59-37-52(24-26-64(59)123)78-97(136)115-84(100(139)114-81)92(147-101-82(108-49(4)120)88(129)85(126)72(45-117)144-101)53-25-29-67(62(105)38-53)142-71-41-55-40-70(93(71)148-102-83(89(130)86(127)73(46-118)145-102)110-75(125)21-17-14-13-16-20-48(2)3)141-66-28-22-50(33-61(66)104)34-63-94(133)111-79(98(137)113-80(55)99(138)112-78)54-35-56(121)42-58(36-54)140-68-39-51(23-27-65(68)124)77(106)95(134)109-63/h22-29,33,35-44,48,63,72-74,77-92,101-103,117-119,126-132H,7-21,30-32,34,45-47,106H2,1-6H3,(H12-,107,108,109,110,111,112,113,114,115,120,121,122,123,124,125,133,134,135,136,137,138,139)/p+1/t63-,72-,73-,74-,77-,78-,79+,80-,81+,82-,83-,84+,85-,86-,87-,88-,89-,90+,91+,92-,101+,102+,103+/m1/s1
InChIKey
WZCCVHHPEHPYAZ-GNWXWSKRSA-O
Compound name
3-[[(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carbonyl]amino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2102.826 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2103.8333 311.8
[M+Na]+ 2125.8152 327.1
[M-H]- 2101.8187 313.8
[M+NH4]+ 2120.8598 316.5
[M+K]+ 2141.7892 310.4
[M+H-H2O]+ 2085.8233 307.6
[M+HCOO]- 2147.8242 316.3
[M+CH3COO]- 2161.8399 316.7
[M+Na-2H]- 2123.8007 325.8
[M]+ 2102.8255 324.2
[M]- 2102.8265 324.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.