CID 118827288

155637-00-6

Structural Information

Molecular Formula
C39H53N3O6S2
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)NNC1=NC2=CC=CC(=C2C(=C1C3=CC=CC=C3OC4=CC=C(C=C4)C)S(=O)(=O)O)C
InChI
InChI=1S/C39H53N3O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-49(43,44)42-41-39-37(38(50(45,46)47)36-31(3)21-20-23-34(36)40-39)33-22-17-18-24-35(33)48-32-27-25-30(2)26-28-32/h17-18,20-28,42H,4-16,19,29H2,1-3H3,(H,40,41)(H,45,46,47)
InChIKey
PUAHVTNIZZGPPY-UHFFFAOYSA-N
Compound name
2-(2-hexadecylsulfonylhydrazinyl)-5-methyl-3-[2-(4-methylphenoxy)phenyl]quinoline-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.3376 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.34488 271.7
[M+Na]+ 746.32682 271.1
[M-H]- 722.33032 275.3
[M+NH4]+ 741.37142 267.4
[M+K]+ 762.30076 262.6
[M+H-H2O]+ 706.33486 259.1
[M+HCOO]- 768.33580 275.8
[M+CH3COO]- 782.35145 282.7
[M+Na-2H]- 744.31227 273.0
[M]+ 723.33705 281.0
[M]- 723.33815 281.0
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.