CID 15956490

Chembl203656

Structural Information

Molecular Formula
C20H20N4O4
SMILES
C1=CC=C2C(=C1)N=C(N2CCCO)CN3C4=CC=CC=C4N(C3=O)CC(=O)O
InChI
InChI=1S/C20H20N4O4/c25-11-5-10-22-15-7-2-1-6-14(15)21-18(22)12-23-16-8-3-4-9-17(16)24(20(23)28)13-19(26)27/h1-4,6-9,25H,5,10-13H2,(H,26,27)
InChIKey
GXYZDTRZBNKRCQ-UHFFFAOYSA-N
Compound name
2-[3-[[1-(3-hydroxypropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.14847 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15575 189.2
[M+Na]+ 403.13769 200.2
[M-H]- 379.14119 192.1
[M+NH4]+ 398.18229 200.1
[M+K]+ 419.11163 193.7
[M+H-H2O]+ 363.14573 180.0
[M+HCOO]- 425.14667 206.9
[M+CH3COO]- 439.16232 199.0
[M+Na-2H]- 401.12314 190.5
[M]+ 380.14792 196.1
[M]- 380.14902 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.