PubChemLite - Schembl8855693 (C26H36N2O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](CO)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CC(C)C)CO

InChI

InChI=1S/C26H36N2O4S2/c1-17(2)13-19(15-29)27-25(31)21-9-5-7-11-23(21)33-34-24-12-8-6-10-22(24)26(32)28-20(16-30)14-18(3)4/h5-12,17-20,29-30H,13-16H2,1-4H3,(H,27,31)(H,28,32)/t19-,20-/m0/s1

InChIKey

CERFZBXVOUJNLF-PMACEKPBSA-N

Compound name

N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]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]+	505.21892	218.9
[M+Na]+	527.20086	216.6
[M-H]-	503.20436	219.5
[M+NH4]+	522.24546	223.0
[M+K]+	543.17480	210.9
[M+H-H2O]+	487.20890	209.8
[M+HCOO]-	549.20984	222.0
[M+CH3COO]-	563.22549	242.9
[M+Na-2H]-	525.18631	211.8
[M]+	504.21109	221.1
[M]-	504.21219	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.21892

218.9

[M+Na]+

527.20086

216.6

[M-H]-

503.20436

219.5

[M+NH4]+

522.24546

223.0

[M+K]+

543.17480

210.9

[M+H-H2O]+

487.20890

209.8

[M+HCOO]-

549.20984

222.0

[M+CH3COO]-

563.22549

242.9

[M+Na-2H]-

525.18631

211.8

[M]+

504.21109

221.1

[M]-

504.21219

221.1

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

Schembl8855693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe