CID 5279968

Vancomycin deriv.

Structural Information

Molecular Formula
C81H108Cl2N11O23
SMILES
CCCCCCCCCC[N+](C)(C)CCCNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=C(C7=CC(=C6)[C@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](C(C8=CC(=C(O7)C=C8)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2C[C@]([C@@H]([C@@H](O2)C)O)(C)N)Cl)O)C(=O)N1)O
InChI
InChI=1S/C81H107Cl2N11O23/c1-9-10-11-12-13-14-15-16-25-94(7,8)26-17-24-87-75(107)63-46-33-44(96)34-52(98)60(46)45-28-40(18-21-51(45)97)61-76(108)93-65(79(111)91-63)67(101)42-20-23-54(48(83)30-42)114-56-32-43-31-55(70(56)117-80-71(69(103)68(102)57(37-95)115-80)116-59-36-81(5,85)72(104)39(4)112-59)113-53-22-19-41(29-47(53)82)66(100)64(92-73(105)49(86-6)27-38(2)3)78(110)88-50(35-58(84)99)74(106)89-62(43)77(109)90-61/h18-23,28-34,38-39,49-50,57,59,61-69,71-72,80,86,95,100-104H,9-17,24-27,35-37,85H2,1-8H3,(H11-,84,87,88,89,90,91,92,93,96,97,98,99,105,106,107,108,109,110,111)/p+1/t39-,49+,50-,57+,59-,61+,62+,63-,64+,65-,66?,67+,68+,69-,71+,72+,80-,81-/m0/s1
InChIKey
FHUYSSFASPJHDV-CLNBDYKASA-O
Compound name
3-[[(1S,2R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carbonyl]amino]propyl-decyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1672.6997 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1673.7070 311.1
[M+Na]+ 1695.6889 323.0
[M-H]- 1671.6924 309.6
[M+NH4]+ 1690.7335 314.0
[M+K]+ 1711.6629 305.2
[M+H-H2O]+ 1655.6970 301.7
[M+HCOO]- 1717.6979 313.9
[M+CH3COO]- 1731.7136 314.6
[M+Na-2H]- 1693.6744 325.6
[M]+ 1672.6992 326.7
[M]- 1672.7002 326.7
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.