PubChemLite - Schembl12709440 (C25H31N3O8S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CCC#N)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3COCOC3)O

InChI

InChI=1S/C25H31N3O8S/c1-33-20-8-10-22(11-9-20)37(31,32)28(13-5-12-26)15-24(29)23(14-19-6-3-2-4-7-19)27-25(30)36-21-16-34-18-35-17-21/h2-4,6-11,21,23-24,29H,5,13-18H2,1H3,(H,27,30)/t23-,24+/m0/s1

InChIKey

LSXXBVSITVNBDM-BJKOFHAPSA-N

Compound name

1,3-dioxan-5-yl N-[(2S,3R)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-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]+	534.19045	229.5
[M+Na]+	556.17239	230.5
[M-H]-	532.17589	235.6
[M+NH4]+	551.21699	229.6
[M+K]+	572.14633	230.4
[M+H-H2O]+	516.18043	212.7
[M+HCOO]-	578.18137	236.2
[M+CH3COO]-	592.19702	251.5
[M+Na-2H]-	554.15784	228.9
[M]+	533.18262	227.6
[M]-	533.18372	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.19045

229.5

[M+Na]+

556.17239

230.5

[M-H]-

532.17589

235.6

[M+NH4]+

551.21699

229.6

[M+K]+

572.14633

230.4

[M+H-H2O]+

516.18043

212.7

[M+HCOO]-

578.18137

236.2

[M+CH3COO]-

592.19702

251.5

[M+Na-2H]-

554.15784

228.9

[M]+

533.18262

227.6

[M]-

533.18372

227.6

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

Schembl12709440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe