CID 491255

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

Structural Information

Molecular Formula
C30H28N6O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)N5C=C(N=N5)C(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C30H28N6O6/c37-28(32-24(29(38)39)14-18-6-9-21(10-7-18)35-16-25(30(40)41)33-34-35)19-8-11-26-23(15-19)31-27(20-12-13-42-17-20)36(26)22-4-2-1-3-5-22/h6-13,15-17,22,24H,1-5,14H2,(H,32,37)(H,38,39)(H,40,41)/t24-/m0/s1
InChIKey
SSBDYFNJGSSYDV-DEOSSOPVSA-N
Compound name
1-[4-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.20703 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.21431 219.5
[M+Na]+ 591.19625 221.9
[M-H]- 567.19975 230.5
[M+NH4]+ 586.24085 218.3
[M+K]+ 607.17019 219.1
[M+H-H2O]+ 551.20429 209.1
[M+HCOO]- 613.20523 230.8
[M+CH3COO]- 627.22088 224.6
[M+Na-2H]- 589.18170 213.4
[M]+ 568.20648 221.0
[M]- 568.20758 221.0
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.