PubChemLite - Schembl1601996 (C30H43N3O8S)

Structural Information

Molecular Formula

SMILES

CC(C)(CCCCN)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C30H43N3O8S/c1-30(2,13-6-7-14-31)20-33(42(36,37)24-10-11-27-28(17-24)40-21-39-27)18-26(34)25(16-22-8-4-3-5-9-22)32-29(35)41-23-12-15-38-19-23/h3-5,8-11,17,23,25-26,34H,6-7,12-16,18-21,31H2,1-2H3,(H,32,35)/t23-,25-,26+/m0/s1

InChIKey

WLJGAMYNLNFLHG-AYRHNUGRSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-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]+	606.28438	240.4
[M+Na]+	628.26632	236.3
[M-H]-	604.26982	249.7
[M+NH4]+	623.31092	241.1
[M+K]+	644.24026	239.5
[M+H-H2O]+	588.27436	234.3
[M+HCOO]-	650.27530	247.9
[M+CH3COO]-	664.29095	262.2
[M+Na-2H]-	626.25177	240.5
[M]+	605.27655	245.7
[M]-	605.27765	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.28438

240.4

[M+Na]+

628.26632

236.3

[M-H]-

604.26982

249.7

[M+NH4]+

623.31092

241.1

[M+K]+

644.24026

239.5

[M+H-H2O]+

588.27436

234.3

[M+HCOO]-

650.27530

247.9

[M+CH3COO]-

664.29095

262.2

[M+Na-2H]-

626.25177

240.5

[M]+

605.27655

245.7

[M]-

605.27765

245.7

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

Schembl1601996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe