CID 49767440

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

Structural Information

Molecular Formula
C44H42N8O9
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)N=[N+]=[N-]
InChI
InChI=1S/C44H42N8O9/c45-51-50-30-11-6-27(7-12-30)42(56)46-19-18-32(53)24-60-33-13-8-26(9-14-33)41-48-37-20-28(10-17-39(37)52(41)31-4-2-1-3-5-31)43(57)49-38(44(58)59)21-29-23-47-36-16-15-34(22-35(29)36)61-25-40(54)55/h6-17,20,22-23,31,38,47H,1-5,18-19,21,24-25H2,(H,46,56)(H,49,57)(H,54,55)(H,58,59)/t38-/m0/s1
InChIKey
IXZHKBQFMGMMKW-LHEWISCISA-N
Compound name
(2S)-2-[[2-[4-[4-[(4-azidobenzoyl)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

826.3075 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.31478 250.6
[M+Na]+ 849.29672 258.3
[M-H]- 825.30022 253.6
[M+NH4]+ 844.34132 256.4
[M+K]+ 865.27066 254.5
[M+H-H2O]+ 809.30476 230.7
[M+HCOO]- 871.30570 257.4
[M+CH3COO]- 885.32135 298.5
[M+Na-2H]- 847.28217 276.5
[M]+ 826.30695 301.2
[M]- 826.30805 301.2
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.