PubChemLite - Einecs 253-833-9 (C31H30N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N(CCCC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)CC(=O)C4=CC=CC=C4

InChI

InChI=1S/C31H30N2O4S/c1-24-14-18-28(19-15-24)33(22-8-11-25-9-4-2-5-10-25)38(36,37)29-20-16-27(17-21-29)32-31(35)23-30(34)26-12-6-3-7-13-26/h2-7,9-10,12-21H,8,11,22-23H2,1H3,(H,32,35)

InChIKey

OVSHMCBRVQWMHK-UHFFFAOYSA-N

Compound name

N-[4-[(4-methylphenyl)-(3-phenylpropyl)sulfamoyl]phenyl]-3-oxo-3-phenylpropanamide

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]+	527.19988	228.3
[M+Na]+	549.18182	230.0
[M-H]-	525.18532	240.3
[M+NH4]+	544.22642	232.4
[M+K]+	565.15576	224.5
[M+H-H2O]+	509.18986	216.0
[M+HCOO]-	571.19080	244.4
[M+CH3COO]-	585.20645	249.8
[M+Na-2H]-	547.16727	228.9
[M]+	526.19205	231.1
[M]-	526.19315	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19988

228.3

[M+Na]+

549.18182

230.0

[M-H]-

525.18532

240.3

[M+NH4]+

544.22642

232.4

[M+K]+

565.15576

224.5

[M+H-H2O]+

509.18986

216.0

[M+HCOO]-

571.19080

244.4

[M+CH3COO]-

585.20645

249.8

[M+Na-2H]-

547.16727

228.9

[M]+

526.19205

231.1

[M]-

526.19315

231.1

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

Einecs 253-833-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe