CID 16130825

2-[2-[[4-[5-[[(1s)-1-[[5-(carboxymethyloxy)-1h-indol-3-yl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]-1-cyclohexyl-benzimidazol-2-yl]benzoyl]amino]ethylcarbamothioylamino]-5-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

Structural Information

Molecular Formula
C57H49N7O12S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=CC=C(C=C6)C(=O)NCCNC(=S)NC7=C(C=C(C=C7)C8=C9C=CC(=O)C=C9OC1=C8C=CC(=C1)O)C(=O)O
InChI
InChI=1S/C57H49N7O12S/c65-36-12-15-39-48(25-36)76-49-26-37(66)13-16-40(49)51(39)32-10-17-44(42(22-32)55(71)72)63-57(77)59-21-20-58-53(69)31-8-6-30(7-9-31)52-61-45-23-33(11-19-47(45)64(52)35-4-2-1-3-5-35)54(70)62-46(56(73)74)24-34-28-60-43-18-14-38(27-41(34)43)75-29-50(67)68/h6-19,22-23,25-28,35,46,60,65H,1-5,20-21,24,29H2,(H,58,69)(H,62,70)(H,67,68)(H,71,72)(H,73,74)(H2,59,63,77)/t46-/m0/s1
InChIKey
RCHFNWQJIHWZLX-DXQCBLCSSA-N
Compound name
2-[2-[[4-[5-[[(1S)-1-carboxy-2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]carbamoyl]-1-cyclohexylbenzimidazol-2-yl]benzoyl]amino]ethylcarbamothioylamino]-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.316 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.3233 292.1
[M+Na]+ 1078.3052 302.5
[M-H]- 1054.3087 297.1
[M+NH4]+ 1073.3498 298.7
[M+K]+ 1094.2792 296.8
[M+H-H2O]+ 1038.3133 273.7
[M+HCOO]- 1100.3142 298.6
[M+CH3COO]- 1114.3299 300.6
[M+Na-2H]- 1076.2907 311.4
[M]+ 1055.3155 341.4
[M]- 1055.3165 341.4
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.