CID 90661

2-heptadecyl-3h-pyrazolo[1,5-a]benzimidazole-6-sulfonic acid

Structural Information

Molecular Formula
C26H41N3O3S
SMILES
CCCCCCCCCCCCCCCCCC1=NN2C(=NC3=C2C=CC(=C3)S(=O)(=O)O)C1
InChI
InChI=1S/C26H41N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26-27-24-21-23(33(30,31)32)18-19-25(24)29(26)28-22/h18-19,21H,2-17,20H2,1H3,(H,30,31,32)
InChIKey
PPVCZORCMVDSHM-UHFFFAOYSA-N
Compound name
2-heptadecyl-3H-pyrazolo[1,5-a]benzimidazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.28687 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.29415 222.0
[M+Na]+ 498.27609 230.8
[M+NH4]+ 493.32069 226.2
[M+K]+ 514.25003 224.3
[M-H]- 474.27959 220.3
[M+Na-2H]- 496.26154 221.5
[M]+ 475.28632 223.0
[M]- 475.28742 223.0
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.