CID 257110

2,2'-(phenylsulfonylimino)diethyl bis(benzenesulfonate)

Structural Information

Molecular Formula
C22H23NO8S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)N(CCOS(=O)(=O)C2=CC=CC=C2)CCOS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H23NO8S3/c24-32(25,20-10-4-1-5-11-20)23(16-18-30-33(26,27)21-12-6-2-7-13-21)17-19-31-34(28,29)22-14-8-3-9-15-22/h1-15H,16-19H2
InChIKey
HBAMVLUMQSWDLY-UHFFFAOYSA-N
Compound name
2-[benzenesulfonyl-[2-(benzenesulfonyloxy)ethyl]amino]ethyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

525.0586 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.06588 224.0
[M+Na]+ 548.04782 227.1
[M-H]- 524.05132 231.3
[M+NH4]+ 543.09242 228.4
[M+K]+ 564.02176 221.2
[M+H-H2O]+ 508.05586 214.0
[M+HCOO]- 570.05680 230.5
[M+CH3COO]- 584.07245 234.8
[M+Na-2H]- 546.03327 231.8
[M]+ 525.05805 229.9
[M]- 525.05915 229.9
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