PubChemLite - Schembl1601738 (C29H44N4O6S)

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=CC=C(C=C3)N

InChI

InChI=1S/C29H44N4O6S/c1-29(2,15-6-7-16-30)21-33(40(36,37)25-12-10-23(31)11-13-25)19-27(34)26(18-22-8-4-3-5-9-22)32-28(35)39-24-14-17-38-20-24/h3-5,8-13,24,26-27,34H,6-7,14-21,30-31H2,1-2H3,(H,32,35)/t24-,26-,27+/m0/s1

InChIKey

URIKPWOGHRGMQF-DOEKTCAHSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(4-aminophenyl)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]+	577.30544	235.0
[M+Na]+	599.28738	230.3
[M-H]-	575.29088	241.4
[M+NH4]+	594.33198	236.2
[M+K]+	615.26132	229.8
[M+H-H2O]+	559.29542	225.4
[M+HCOO]-	621.29636	245.1
[M+CH3COO]-	635.31201	260.9
[M+Na-2H]-	597.27283	233.2
[M]+	576.29761	235.8
[M]-	576.29871	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30544

235.0

[M+Na]+

599.28738

230.3

[M-H]-

575.29088

241.4

[M+NH4]+

594.33198

236.2

[M+K]+

615.26132

229.8

[M+H-H2O]+

559.29542

225.4

[M+HCOO]-

621.29636

245.1

[M+CH3COO]-

635.31201

260.9

[M+Na-2H]-

597.27283

233.2

[M]+

576.29761

235.8

[M]-

576.29871

235.8

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

Schembl1601738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe