PubChemLite - Schembl7203881 (C27H35N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCCN(CCCNS(=O)(=O)C2=CC=C(C=C2)C)CC3=CC=CC=C3

InChI

InChI=1S/C27H35N3O4S2/c1-23-10-14-26(15-11-23)35(31,32)28-18-6-20-30(22-25-8-4-3-5-9-25)21-7-19-29-36(33,34)27-16-12-24(2)13-17-27/h3-5,8-17,28-29H,6-7,18-22H2,1-2H3

InChIKey

PUZWJUSTMRCGCI-UHFFFAOYSA-N

Compound name

N-[3-[benzyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]propyl]-4-methylbenzenesulfonamide

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]+	530.21418	225.6
[M+Na]+	552.19612	227.5
[M-H]-	528.19962	233.6
[M+NH4]+	547.24072	230.4
[M+K]+	568.17006	220.4
[M+H-H2O]+	512.20416	214.4
[M+HCOO]-	574.20510	237.8
[M+CH3COO]-	588.22075	250.2
[M+Na-2H]-	550.18157	229.2
[M]+	529.20635	230.3
[M]-	529.20745	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.21418

225.6

[M+Na]+

552.19612

227.5

[M-H]-

528.19962

233.6

[M+NH4]+

547.24072

230.4

[M+K]+

568.17006

220.4

[M+H-H2O]+

512.20416

214.4

[M+HCOO]-

574.20510

237.8

[M+CH3COO]-

588.22075

250.2

[M+Na-2H]-

550.18157

229.2

[M]+

529.20635

230.3

[M]-

529.20745

230.3

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

Schembl7203881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe