PubChemLite - 63956-36-5 (C34H36N2O2S2)

Structural Information

Molecular Formula

SMILES

CC(CCC1=CC=CC=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC(C)CCC4=CC=CC=C4

InChI

InChI=1S/C34H36N2O2S2/c1-25(21-23-27-13-5-3-6-14-27)35-33(37)29-17-9-11-19-31(29)39-40-32-20-12-10-18-30(32)34(38)36-26(2)22-24-28-15-7-4-8-16-28/h3-20,25-26H,21-24H2,1-2H3,(H,35,37)(H,36,38)

InChIKey

XADJRNJADYWMBT-UHFFFAOYSA-N

Compound name

N-(4-phenylbutan-2-yl)-2-[[2-(4-phenylbutan-2-ylcarbamoyl)phenyl]disulfanyl]benzamide

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]+	569.22908	235.4
[M+Na]+	591.21102	235.0
[M-H]-	567.21452	244.3
[M+NH4]+	586.25562	237.8
[M+K]+	607.18496	226.3
[M+H-H2O]+	551.21906	223.8
[M+HCOO]-	613.22000	243.7
[M+CH3COO]-	627.23565	255.7
[M+Na-2H]-	589.19647	232.3
[M]+	568.22125	236.9
[M]-	568.22235	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.22908

235.4

[M+Na]+

591.21102

235.0

[M-H]-

567.21452

244.3

[M+NH4]+

586.25562

237.8

[M+K]+

607.18496

226.3

[M+H-H2O]+

551.21906

223.8

[M+HCOO]-

613.22000

243.7

[M+CH3COO]-

627.23565

255.7

[M+Na-2H]-

589.19647

232.3

[M]+

568.22125

236.9

[M]-

568.22235

236.9

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

63956-36-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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