CID 490994

(2s)-2-[[2-(6-amino-3-pyridyl)-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C29H28N6O4
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=C2C6=CN=C(C=C6)N
InChI
InChI=1S/C29H28N6O4/c30-25-11-7-17(14-32-25)27-33-23-12-16(6-10-24(23)35(27)18-4-2-1-3-5-18)28(37)34-26(29(38)39)21-15-31-22-9-8-19(36)13-20(21)22/h6-15,18,26,31,36H,1-5H2,(H2,30,32)(H,34,37)(H,38,39)/t26-/m0/s1
InChIKey
IFABIGXPMXFUMZ-SANMLTNESA-N
Compound name
(2S)-2-[[2-(6-aminopyridin-3-yl)-1-cyclohexylbenzimidazole-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

524.2172 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22448 214.7
[M+Na]+ 547.20642 218.3
[M-H]- 523.20992 221.5
[M+NH4]+ 542.25102 216.7
[M+K]+ 563.18036 211.7
[M+H-H2O]+ 507.21446 204.1
[M+HCOO]- 569.21540 225.6
[M+CH3COO]- 583.23105 219.4
[M+Na-2H]- 545.19187 212.5
[M]+ 524.21665 211.3
[M]- 524.21775 211.3
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.