CID 491240

1-[4-[(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxo-propyl]phenyl]triazole-4-carboxylic acid

Structural Information

Molecular Formula
C31H30N6O6
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)N2C=C(N=N2)C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C31H30N6O6/c1-42-31(41)25(15-19-7-10-22(11-8-19)36-17-26(30(39)40)34-35-36)33-29(38)20-9-12-27-24(16-20)32-28(21-13-14-43-18-21)37(27)23-5-3-2-4-6-23/h7-14,16-18,23,25H,2-6,15H2,1H3,(H,33,38)(H,39,40)/t25-/m0/s1
InChIKey
BKHLXAIFIGYCBG-VWLOTQADSA-N
Compound name
1-[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.22266 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.22994 224.7
[M+Na]+ 605.21188 227.2
[M-H]- 581.21538 236.7
[M+NH4]+ 600.25648 223.6
[M+K]+ 621.18582 224.7
[M+H-H2O]+ 565.21992 213.8
[M+HCOO]- 627.22086 237.0
[M+CH3COO]- 641.23651 229.9
[M+Na-2H]- 603.19733 218.3
[M]+ 582.22211 227.9
[M]- 582.22321 227.9
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.