PubChemLite - Schembl12709167 (C29H39N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC#N)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)OC

InChI

InChI=1S/C29H39N3O7S/c1-29(2,15-7-16-30)21-32(40(35,36)25-12-10-23(37-3)11-13-25)19-27(33)26(18-22-8-5-4-6-9-22)31-28(34)39-24-14-17-38-20-24/h4-6,8-13,24,26-27,33H,7,14-15,17-21H2,1-3H3,(H,31,34)/t24-,26-,27+/m0/s1

InChIKey

MQDBANHYBBXMKV-DOEKTCAHSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(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]+	574.25813	246.5
[M+Na]+	596.24007	246.8
[M-H]-	572.24357	252.3
[M+NH4]+	591.28467	248.3
[M+K]+	612.21401	245.2
[M+H-H2O]+	556.24811	230.8
[M+HCOO]-	618.24905	253.0
[M+CH3COO]-	632.26470	258.6
[M+Na-2H]-	594.22552	243.4
[M]+	573.25030	245.6
[M]-	573.25140	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.25813

246.5

[M+Na]+

596.24007

246.8

[M-H]-

572.24357

252.3

[M+NH4]+

591.28467

248.3

[M+K]+

612.21401

245.2

[M+H-H2O]+

556.24811

230.8

[M+HCOO]-

618.24905

253.0

[M+CH3COO]-

632.26470

258.6

[M+Na-2H]-

594.22552

243.4

[M]+

573.25030

245.6

[M]-

573.25140

245.6

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

Schembl12709167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe