CID 3735115

478250-26-9

Structural Information

Molecular Formula
C26H41N3O6S2
SMILES
CCCCCCCCCCCCCCCCCC1=NN2C3=C(C=C(C=C3)S(=O)(=O)O)N=C2C1S(=O)(=O)O
InChI
InChI=1S/C26H41N3O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(37(33,34)35)26-27-23-20-21(36(30,31)32)18-19-24(23)29(26)28-22/h18-20,25H,2-17H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKey
ODSWOIJCXMWVDD-UHFFFAOYSA-N
Compound name
2-heptadecyl-3H-pyrazolo[1,5-a]benzimidazole-3,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

555.24365 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.25093 237.1
[M+Na]+ 578.23287 243.0
[M-H]- 554.23637 235.3
[M+NH4]+ 573.27747 243.5
[M+K]+ 594.20681 236.2
[M+H-H2O]+ 538.24091 231.7
[M+HCOO]- 600.24185 240.6
[M+CH3COO]- 614.25750 241.5
[M+Na-2H]- 576.21832 235.8
[M]+ 555.24310 250.6
[M]- 555.24420 250.6
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

patents stripe