CID 6476718

(2s)-2-[[1-cyclohexyl-2-[(e)-2-(4-nitrophenyl)vinyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C32H29N5O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2/C=C/C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C32H29N5O6/c38-23-12-13-26-24(17-23)25(18-33-26)30(32(40)41)35-31(39)20-9-14-28-27(16-20)34-29(36(28)21-4-2-1-3-5-21)15-8-19-6-10-22(11-7-19)37(42)43/h6-18,21,30,33,38H,1-5H2,(H,35,39)(H,40,41)/b15-8+/t30-/m0/s1
InChIKey
KMAPYBUFMSOMOE-JHGHDKQOSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-[(E)-2-(4-nitrophenyl)ethenyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.2118 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.21908 226.5
[M+Na]+ 602.20102 225.9
[M-H]- 578.20452 233.9
[M+NH4]+ 597.24562 226.2
[M+K]+ 618.17496 215.8
[M+H-H2O]+ 562.20906 219.7
[M+HCOO]- 624.21000 237.5
[M+CH3COO]- 638.22565 245.3
[M+Na-2H]- 600.18647 226.4
[M]+ 579.21125 221.7
[M]- 579.21235 221.7
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.