CID 491003

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

Structural Information

Molecular Formula
C28H28N6O4
SMILES
CC1=CC(=NN1)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/C28H28N6O4/c1-15-11-23(33-32-15)26-30-22-12-16(7-10-24(22)34(26)17-5-3-2-4-6-17)27(36)31-25(28(37)38)20-14-29-21-9-8-18(35)13-19(20)21/h7-14,17,25,29,35H,2-6H2,1H3,(H,31,36)(H,32,33)(H,37,38)/t25-/m0/s1
InChIKey
XCVHSYGHKZLWOM-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(5-methyl-1H-pyrazol-3-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

512.2172 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.22448 212.1
[M+Na]+ 535.20642 216.3
[M-H]- 511.20992 218.2
[M+NH4]+ 530.25102 215.3
[M+K]+ 551.18036 209.7
[M+H-H2O]+ 495.21446 202.9
[M+HCOO]- 557.21540 221.3
[M+CH3COO]- 571.23105 217.1
[M+Na-2H]- 533.19187 206.6
[M]+ 512.21665 209.9
[M]- 512.21775 209.9
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.