CID 3012625

(3-{[2-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)propanoyl]amino}-4-hydroxyphenyl)acetic acid

Structural Information

Molecular Formula
C29H30N4O6
SMILES
CC(C(=O)NC1=C(C=CC(=C1)CC(=O)O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H30N4O6/c1-17(28(37)32-23-13-18(14-26(35)36)7-10-25(23)34)30-29(38)19-8-9-24-22(15-19)31-27(20-11-12-39-16-20)33(24)21-5-3-2-4-6-21/h7-13,15-17,21,34H,2-6,14H2,1H3,(H,30,38)(H,32,37)(H,35,36)
InChIKey
YRQWUBZAVXMZDC-UHFFFAOYSA-N
Compound name
2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]-4-hydroxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.21655 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22383 221.1
[M+Na]+ 553.20577 222.1
[M-H]- 529.20927 230.7
[M+NH4]+ 548.25037 223.7
[M+K]+ 569.17971 219.6
[M+H-H2O]+ 513.21381 211.4
[M+HCOO]- 575.21475 234.3
[M+CH3COO]- 589.23040 247.8
[M+Na-2H]- 551.19122 216.3
[M]+ 530.21600 220.4
[M]- 530.21710 220.4
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.