PubChemLite - N-benzylbis[3-(n'-2-propenyltoluenesulfonamido)propyl]amine (C33H43N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCCN(CCCN(CC=C)S(=O)(=O)C2=CC=C(C=C2)C)CC3=CC=CC=C3)CC=C

InChI

InChI=1S/C33H43N3O4S2/c1-5-22-35(41(37,38)32-18-14-29(3)15-19-32)26-10-24-34(28-31-12-8-7-9-13-31)25-11-27-36(23-6-2)42(39,40)33-20-16-30(4)17-21-33/h5-9,12-21H,1-2,10-11,22-28H2,3-4H3

InChIKey

GTGUPFIZORKUJX-UHFFFAOYSA-N

Compound name

N-[3-[benzyl-[3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propyl]amino]propyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

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]+	610.27678	250.1
[M+Na]+	632.25872	249.8
[M-H]-	608.26222	259.7
[M+NH4]+	627.30332	252.5
[M+K]+	648.23266	243.5
[M+H-H2O]+	592.26676	237.5
[M+HCOO]-	654.26770	261.4
[M+CH3COO]-	668.28335	271.1
[M+Na-2H]-	630.24417	250.0
[M]+	609.26895	257.7
[M]-	609.27005	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.27678

250.1

[M+Na]+

632.25872

249.8

[M-H]-

608.26222

259.7

[M+NH4]+

627.30332

252.5

[M+K]+

648.23266

243.5

[M+H-H2O]+

592.26676

237.5

[M+HCOO]-

654.26770

261.4

[M+CH3COO]-

668.28335

271.1

[M+Na-2H]-

630.24417

250.0

[M]+

609.26895

257.7

[M]-

609.27005

257.7

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

N-benzylbis[3-(n'-2-propenyltoluenesulfonamido)propyl]amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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