CID 16133712

Da40 deriv.

Structural Information

Molecular Formula
C107H112Cl2N12O26
SMILES
CN[C@@H]1C2=CC(=C(C=C2)O)OC3=CC(=C(C(=C3)O)Cl)[C@H]4C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)NCCC[N+](C)(C)CC2=CC=C(C=C2)C2=CC=CC=C2)O)Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)NCCC[N+](C)(C)CC2=CC=C(C=C2)C2=CC=CC=C2)O)O)N)OC2=CC=C(C[C@H](C(=O)N4)NC1=O)C=C2
InChI
InChI=1S/C107H110Cl2N12O26/c1-111-84-61-29-34-73(125)76(43-61)142-66-48-69(82(109)74(126)49-66)88-103(138)116-86-63-44-78(141-65-31-22-53(23-32-65)40-71(98(133)117-88)114-100(84)135)96(146-106-83(110)92(129)94(131)97(147-106)105(140)113-37-13-39-121(4,5)51-55-20-26-59(27-21-55)57-16-10-7-11-17-57)79(45-63)143-75-35-30-62(42-70(75)108)90(127)89-104(139)118-87(99(134)112-36-12-38-120(2,3)50-54-18-24-58(25-19-54)56-14-8-6-9-15-56)68-46-64(123)47-77(144-107-95(132)93(130)91(128)80(52-122)145-107)81(68)67-41-60(28-33-72(67)124)85(101(136)119-89)115-102(86)137/h6-11,14-35,41-49,71,80,83-95,97,106-107,111,122,127-132H,12-13,36-40,50-52,110H2,1-5H3,(H10-2,112,113,114,115,116,117,118,119,123,124,125,126,133,134,135,136,137,138,139,140)/p+2/t71-,80-,83-,84-,85-,86-,87+,88+,89+,90-,91-,92-,93+,94+,95+,97+,106-,107+/m1/s1
InChIKey
XUOZUYRSNYYNLQ-SECVMZBWSA-P
Compound name
3-[[(2S,3S,4R,5R,6S)-5-amino-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[3-[dimethyl-[(4-phenylphenyl)methyl]azaniumyl]propylcarbamoyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carbonyl]amino]propyl-dimethyl-[(4-phenylphenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2050.7188 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2051.7261 292.4
[M+Na]+ 2073.7080 307.4
[M-H]- 2049.7115 294.4
[M+NH4]+ 2068.7526 297.6
[M+K]+ 2089.6820 292.5
[M+H-H2O]+ 2033.7161 287.7
[M+HCOO]- 2095.7170 297.9
[M+CH3COO]- 2109.7327 298.6
[M+Na-2H]- 2071.6935 306.9
[M]+ 2050.7183 312.2
[M]- 2050.7193 312.2
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.