81419-25-2 (C24H32N2O6S2)

Structural Information

Molecular Formula

SMILES

CCC(CO)(CO)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(CC)(CO)CO

InChI

InChI=1S/C24H32N2O6S2/c1-3-23(13-27,14-28)25-21(31)17-9-5-7-11-19(17)33-34-20-12-8-6-10-18(20)22(32)26-24(4-2,15-29)16-30/h5-12,27-30H,3-4,13-16H2,1-2H3,(H,25,31)(H,26,32)

InChIKey

PVIHMSDDRLYKAF-UHFFFAOYSA-N

Compound name

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[[2-[[1-hydroxy-2-(hydroxymethyl)butan-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]+	509.177446	214.8
[M+Na]+	531.159388	213.4
[M-H]-	507.162894	213.0
[M+NH4]+	526.203993	217.5
[M+K]+	547.133328	206.9
[M+H-H2O]+	491.167430	206.4
[M+HCOO]-	553.168371	217.5
[M+CH3COO]-	567.184021	235.0
[M+Na-2H]-	529.144836	215.3
[M]+	508.16962142	216.5
[M]-	508.17071858	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.177446

214.8

[M+Na]+

531.159388

213.4

[M-H]-

507.162894

213.0

[M+NH4]+

526.203993

217.5

[M+K]+

547.133328

206.9

[M+H-H2O]+

491.167430

206.4

[M+HCOO]-

553.168371

217.5

[M+CH3COO]-

567.184021

235.0

[M+Na-2H]-

529.144836

215.3

[M]+

508.16962142

216.5

[M]-

508.17071858

216.5

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

81419-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe