PubChemLite - 16695-22-0 (C25H29NO8S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCOS(=O)(=O)C2=CC=C(C=C2)C)CCOS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C25H29NO8S3/c1-20-4-10-23(11-5-20)35(27,28)26(16-18-33-36(29,30)24-12-6-21(2)7-13-24)17-19-34-37(31,32)25-14-8-22(3)9-15-25/h4-15H,16-19H2,1-3H3

InChIKey

VJDZYMIEDBLSDT-UHFFFAOYSA-N

Compound name

2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	568.11278	225.0
[M+Na]+	590.09472	233.7
[M+NH4]+	585.13932	228.1
[M+K]+	606.06866	224.9
[M-H]-	566.09822	227.0
[M+Na-2H]-	588.08017	232.0
[M]+	567.10495	228.1
[M]-	567.10605	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.11278

225.0

[M+Na]+

590.09472

233.7

[M+NH4]+

585.13932

228.1

[M+K]+

606.06866

224.9

[M-H]-

566.09822

227.0

[M+Na-2H]-

588.08017

232.0

[M]+

567.10495

228.1

[M]-

567.10605

228.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

16695-22-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe