CID 490734

1,3-benzodioxole-5-acetic acid, .alpha.-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino-

Structural Information

Molecular Formula
C27H25N3O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(C4=CC5=C(C=C4)OCO5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C27H25N3O6/c31-26(29-24(27(32)33)16-7-9-22-23(13-16)36-15-35-22)17-6-8-21-20(12-17)28-25(18-10-11-34-14-18)30(21)19-4-2-1-3-5-19/h6-14,19,24H,1-5,15H2,(H,29,31)(H,32,33)
InChIKey
AUHWDUWCKDQJGL-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.17435 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.18163 206.7
[M+Na]+ 510.16357 210.0
[M-H]- 486.16707 219.9
[M+NH4]+ 505.20817 212.2
[M+K]+ 526.13751 209.8
[M+H-H2O]+ 470.17161 199.9
[M+HCOO]- 532.17255 219.1
[M+CH3COO]- 546.18820 214.4
[M+Na-2H]- 508.14902 202.4
[M]+ 487.17380 208.3
[M]- 487.17490 208.3
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.