CID 90661

24939-67-1

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
2
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]+ 476.294146 223.2
[M+Na]+ 498.276088 229.6
[M-H]- 474.279594 222.7
[M+NH4]+ 493.320693 233.4
[M+K]+ 514.250028 222.5
[M+H-H2O]+ 458.284130 215.3
[M+HCOO]- 520.285071 233.8
[M+CH3COO]- 534.300721 233.7
[M+Na-2H]- 496.261536 220.3
[M]+ 475.28632142 235.1
[M]- 475.28741858 235.1
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.