CID 51514

Brn 0871002

Structural Information

Molecular Formula
C22H21N3O7S
SMILES
COC1=C(C=C(C=C1)CCN2C3=C(C=C(C=C3S(=O)(=O)N)C(=O)O)N=C2C4=CC=CO4)OC
InChI
InChI=1S/C22H21N3O7S/c1-30-16-6-5-13(10-18(16)31-2)7-8-25-20-15(24-21(25)17-4-3-9-32-17)11-14(22(26)27)12-19(20)33(23,28)29/h3-6,9-12H,7-8H2,1-2H3,(H,26,27)(H2,23,28,29)
InChIKey
UOXORNMXXVREQB-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.11002 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.11730 209.4
[M+Na]+ 494.09924 218.9
[M-H]- 470.10274 219.0
[M+NH4]+ 489.14384 217.5
[M+K]+ 510.07318 216.3
[M+H-H2O]+ 454.10728 202.5
[M+HCOO]- 516.10822 224.9
[M+CH3COO]- 530.12387 232.1
[M+Na-2H]- 492.08469 209.1
[M]+ 471.10947 220.1
[M]- 471.11057 220.1
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.