CID 15956462

Chembl439163

Structural Information

Molecular Formula
C24H30N4O4S
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCCCS(=O)(=O)O
InChI
InChI=1S/C24H30N4O4S/c1-18(2)13-15-26-20-10-4-3-9-19(20)25-23(26)17-28-22-12-6-5-11-21(22)27(24(28)29)14-7-8-16-33(30,31)32/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,30,31,32)
InChIKey
FTBGRYNSBDBXOV-UHFFFAOYSA-N
Compound name
4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.1988 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.20608 217.1
[M+Na]+ 493.18802 227.8
[M-H]- 469.19152 221.2
[M+NH4]+ 488.23262 226.1
[M+K]+ 509.16196 221.1
[M+H-H2O]+ 453.19606 209.3
[M+HCOO]- 515.19700 229.0
[M+CH3COO]- 529.21265 231.4
[M+Na-2H]- 491.17347 215.9
[M]+ 470.19825 228.5
[M]- 470.19935 228.5
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.