CID 491002

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

Structural Information

Molecular Formula
C29H30N6O4
SMILES
CC1=CC(=NN1C)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/C29H30N6O4/c1-16-12-24(33-34(16)2)27-31-23-13-17(8-11-25(23)35(27)18-6-4-3-5-7-18)28(37)32-26(29(38)39)21-15-30-22-10-9-19(36)14-20(21)22/h8-15,18,26,30,36H,3-7H2,1-2H3,(H,32,37)(H,38,39)/t26-/m0/s1
InChIKey
GEWALCSSHBKSTM-SANMLTNESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(1,5-dimethylpyrazol-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

526.23285 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24013 219.0
[M+Na]+ 549.22207 223.9
[M-H]- 525.22557 226.4
[M+NH4]+ 544.26667 222.4
[M+K]+ 565.19601 217.7
[M+H-H2O]+ 509.23011 209.6
[M+HCOO]- 571.23105 229.1
[M+CH3COO]- 585.24670 224.3
[M+Na-2H]- 547.20752 212.3
[M]+ 526.23230 218.9
[M]- 526.23340 218.9
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.