CID 4868364

790681-55-9

Structural Information

Molecular Formula
C18H25N3O4S
SMILES
CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCC3)N=C1CCC(=O)O
InChI
InChI=1S/C18H25N3O4S/c1-2-3-12-21-16-7-6-14(26(24,25)20-10-4-5-11-20)13-15(16)19-17(21)8-9-18(22)23/h6-7,13H,2-5,8-12H2,1H3,(H,22,23)
InChIKey
LYDUBWIJJGBWQR-UHFFFAOYSA-N
Compound name
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

379.1566 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16388 191.2
[M+Na]+ 402.14582 199.1
[M-H]- 378.14932 194.3
[M+NH4]+ 397.19042 203.8
[M+K]+ 418.11976 194.6
[M+H-H2O]+ 362.15386 184.3
[M+HCOO]- 424.15480 202.8
[M+CH3COO]- 438.17045 211.9
[M+Na-2H]- 400.13127 189.0
[M]+ 379.15605 196.7
[M]- 379.15715 196.7
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.