PubChemLite - Schembl8376765 (C34H36N2O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C34H36N2O2S2/c1-33(2,3)23-15-19-25(20-16-23)35-31(37)27-11-7-9-13-29(27)39-40-30-14-10-8-12-28(30)32(38)36-26-21-17-24(18-22-26)34(4,5)6/h7-22H,1-6H3,(H,35,37)(H,36,38)

InChIKey

QCMZWVDOQIKYNH-UHFFFAOYSA-N

Compound name

N-(4-tert-butylphenyl)-2-[[2-[(4-tert-butylphenyl)carbamoyl]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	237.3
[M+Na]+	591.21102	239.7
[M-H]-	567.21452	247.3
[M+NH4]+	586.25562	240.7
[M+K]+	607.18496	231.5
[M+H-H2O]+	551.21906	226.2
[M+HCOO]-	613.22000	244.7
[M+CH3COO]-	627.23565	256.3
[M+Na-2H]-	589.19647	236.9
[M]+	568.22125	239.6
[M]-	568.22235	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.22908

237.3

[M+Na]+

591.21102

239.7

[M-H]-

567.21452

247.3

[M+NH4]+

586.25562

240.7

[M+K]+

607.18496

231.5

[M+H-H2O]+

551.21906

226.2

[M+HCOO]-

613.22000

244.7

[M+CH3COO]-

627.23565

256.3

[M+Na-2H]-

589.19647

236.9

[M]+

568.22125

239.6

[M]-

568.22235

239.6

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

Schembl8376765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe