CID 491178

(2s)-2-[[2-[4-[4-[(4-benzoylbenzoyl)amino]-2-oxo-butoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-3-[5-(carboxymethyloxy)-1h-indol-3-yl]propanoic acid

Structural Information

Molecular Formula
C51H47N5O10
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)OCC(=O)CCNC(=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8
InChI
InChI=1S/C51H47N5O10/c57-38(23-24-52-49(61)34-13-11-32(12-14-34)47(60)31-7-3-1-4-8-31)29-65-39-18-15-33(16-19-39)48-54-43-25-35(17-22-45(43)56(48)37-9-5-2-6-10-37)50(62)55-44(51(63)64)26-36-28-53-42-21-20-40(27-41(36)42)66-30-46(58)59/h1,3-4,7-8,11-22,25,27-28,37,44,53H,2,5-6,9-10,23-24,26,29-30H2,(H,52,61)(H,55,62)(H,58,59)(H,63,64)/t44-/m0/s1
InChIKey
JSMQSILJJRGDKX-SJARJILFSA-N
Compound name
(2S)-2-[[2-[4-[4-[(4-benzoylbenzoyl)amino]-2-oxobutoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.3323 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.33958 264.1
[M+Na]+ 912.32152 273.2
[M-H]- 888.32502 267.6
[M+NH4]+ 907.36612 269.1
[M+K]+ 928.29546 264.8
[M+H-H2O]+ 872.32956 241.1
[M+HCOO]- 934.33050 269.9
[M+CH3COO]- 948.34615 272.8
[M+Na-2H]- 910.30697 278.0
[M]+ 889.33175 304.4
[M]- 889.33285 304.4
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.