CID 491014

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

Structural Information

Molecular Formula
C29H28N6O4
SMILES
CC1=CN=C(C=N1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](C5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C29H28N6O4/c1-16-13-31-24(15-30-16)27-33-23-11-17(7-10-25(23)35(27)18-5-3-2-4-6-18)28(37)34-26(29(38)39)21-14-32-22-9-8-19(36)12-20(21)22/h7-15,18,26,32,36H,2-6H2,1H3,(H,34,37)(H,38,39)/t26-/m0/s1
InChIKey
KMBVATFYQFPELC-SANMLTNESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(5-methylpyrazin-2-yl)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

524.2172 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22448 217.8
[M+Na]+ 547.20642 222.3
[M-H]- 523.20992 223.9
[M+NH4]+ 542.25102 218.9
[M+K]+ 563.18036 215.1
[M+H-H2O]+ 507.21446 206.5
[M+HCOO]- 569.21540 226.8
[M+CH3COO]- 583.23105 222.4
[M+Na-2H]- 545.19187 215.0
[M]+ 524.21665 216.1
[M]- 524.21775 216.1
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.