PubChemLite - 763126-89-2 (C31H32N2O2S)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)NC(=O)CSC2=CC=C(C=C2)NCCC(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C31H32N2O2S/c1-2-3-6-23-9-13-28(14-10-23)33-31(35)22-36-29-17-15-27(16-18-29)32-20-19-30(34)26-12-11-24-7-4-5-8-25(24)21-26/h4-5,7-18,21,32H,2-3,6,19-20,22H2,1H3,(H,33,35)

InChIKey

RUXJFLPMIYFEHJ-UHFFFAOYSA-N

Compound name

N-(4-butylphenyl)-2-[4-[(3-naphthalen-2-yl-3-oxopropyl)amino]phenyl]sulfanylacetamide

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]+	497.22572	221.8
[M+Na]+	519.20766	224.1
[M-H]-	495.21116	230.0
[M+NH4]+	514.25226	228.5
[M+K]+	535.18160	216.0
[M+H-H2O]+	479.21570	210.4
[M+HCOO]-	541.21664	236.8
[M+CH3COO]-	555.23229	246.2
[M+Na-2H]-	517.19311	221.9
[M]+	496.21789	224.5
[M]-	496.21899	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22572

221.8

[M+Na]+

519.20766

224.1

[M-H]-

495.21116

230.0

[M+NH4]+

514.25226

228.5

[M+K]+

535.18160

216.0

[M+H-H2O]+

479.21570

210.4

[M+HCOO]-

541.21664

236.8

[M+CH3COO]-

555.23229

246.2

[M+Na-2H]-

517.19311

221.9

[M]+

496.21789

224.5

[M]-

496.21899

224.5

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

763126-89-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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