PubChemLite - 78010-30-7 (C30H28N2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NCC(C4=CC=CC=C4)O)O

InChI

InChI=1S/C30H28N2O4S2/c33-25(21-11-3-1-4-12-21)19-31-29(35)23-15-7-9-17-27(23)37-38-28-18-10-8-16-24(28)30(36)32-20-26(34)22-13-5-2-6-14-22/h1-18,25-26,33-34H,19-20H2,(H,31,35)(H,32,36)

InChIKey

NMJSTFDGPVQYID-UHFFFAOYSA-N

Compound name

N-(2-hydroxy-2-phenylethyl)-2-[[2-[(2-hydroxy-2-phenylethyl)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]+	545.15633	222.6
[M+Na]+	567.13827	222.3
[M-H]-	543.14177	229.5
[M+NH4]+	562.18287	224.4
[M+K]+	583.11221	214.5
[M+H-H2O]+	527.14631	212.2
[M+HCOO]-	589.14725	229.9
[M+CH3COO]-	603.16290	245.0
[M+Na-2H]-	565.12372	221.8
[M]+	544.14850	222.2
[M]-	544.14960	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.15633

222.6

[M+Na]+

567.13827

222.3

[M-H]-

543.14177

229.5

[M+NH4]+

562.18287

224.4

[M+K]+

583.11221

214.5

[M+H-H2O]+

527.14631

212.2

[M+HCOO]-

589.14725

229.9

[M+CH3COO]-

603.16290

245.0

[M+Na-2H]-

565.12372

221.8

[M]+

544.14850

222.2

[M]-

544.14960

222.2

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

78010-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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