PubChemLite - Bdbm9270 (C26H36N2O8S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCS(=O)(=O)C2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C26H36N2O8S2/c1-19(2)16-28(38(33,34)23-11-9-21(35-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)36-22-13-14-37(31,32)18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1

InChIKey

JWYLJKYZDLQQHI-ZKMPZPQNSA-N

Compound name

[(3S)-1,1-dioxothiolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

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]+	569.19858	229.9
[M+Na]+	591.18052	228.7
[M-H]-	567.18402	236.4
[M+NH4]+	586.22512	235.8
[M+K]+	607.15446	227.3
[M+H-H2O]+	551.18856	222.6
[M+HCOO]-	613.18950	236.6
[M+CH3COO]-	627.20515	249.6
[M+Na-2H]-	589.16597	228.8
[M]+	568.19075	235.8
[M]-	568.19185	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.19858

229.9

[M+Na]+

591.18052

228.7

[M-H]-

567.18402

236.4

[M+NH4]+

586.22512

235.8

[M+K]+

607.15446

227.3

[M+H-H2O]+

551.18856

222.6

[M+HCOO]-

613.18950

236.6

[M+CH3COO]-

627.20515

249.6

[M+Na-2H]-

589.16597

228.8

[M]+

568.19075

235.8

[M]-

568.19185

235.8

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

Bdbm9270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe