CID 490923

(2r,3s)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C25H26N4O3
SMILES
C=C[C@@H]1[C@H](C1C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5
InChI
InChI=1S/C25H26N4O3/c1-2-17-21(25(31)32)22(17)28-24(30)15-11-12-20-19(14-15)27-23(18-10-6-7-13-26-18)29(20)16-8-4-3-5-9-16/h2,6-7,10-14,16-17,21-22H,1,3-5,8-9H2,(H,28,30)(H,31,32)/t17-,21?,22+/m0/s1
InChIKey
JLAKUAHZYXWDJL-QNGGVGCWSA-N
Compound name
(2R,3S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20778 204.9
[M+Na]+ 453.18972 211.8
[M-H]- 429.19322 213.1
[M+NH4]+ 448.23432 207.2
[M+K]+ 469.16366 203.2
[M+H-H2O]+ 413.19776 194.8
[M+HCOO]- 475.19870 219.7
[M+CH3COO]- 489.21435 211.6
[M+Na-2H]- 451.17517 202.6
[M]+ 430.19995 204.6
[M]- 430.20105 204.6
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.