CID 394212

Nsc697494

Structural Information

Molecular Formula
C24H27NO6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=C(C=C2)OC)COS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C24H27NO6S2/c1-18-4-12-23(13-5-18)32(26,27)25-21(16-20-8-10-22(30-3)11-9-20)17-31-33(28,29)24-14-6-19(2)7-15-24/h4-15,21,25H,16-17H2,1-3H3
InChIKey
GOHNYWAEPAOQDB-UHFFFAOYSA-N
Compound name
[3-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.128 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.13528 214.8
[M+Na]+ 512.11722 219.5
[M-H]- 488.12072 223.0
[M+NH4]+ 507.16182 221.3
[M+K]+ 528.09116 213.9
[M+H-H2O]+ 472.12526 205.0
[M+HCOO]- 534.12620 225.2
[M+CH3COO]- 548.14185 234.9
[M+Na-2H]- 510.10267 217.5
[M]+ 489.12745 221.5
[M]- 489.12855 221.5
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.