PubChemLite - Schembl12709175 (C29H39N3O7S)

Structural Information

Molecular Formula

SMILES

CCC(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/c1-3-22(10-7-16-30)19-32(40(35,36)26-13-11-24(37-2)12-14-26)20-28(33)27(18-23-8-5-4-6-9-23)31-29(34)39-25-15-17-38-21-25/h4-6,8-9,11-14,22,25,27-28,33H,3,7,10,15,17-21H2,1-2H3,(H,31,34)/t22?,25-,27-,28+/m0/s1

InChIKey

KLKTZMHIMRHRGJ-KYKUXLEUSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-cyano-2-ethylbutyl)-(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	245.7
[M+Na]+	596.24007	245.5
[M-H]-	572.24357	251.3
[M+NH4]+	591.28467	247.3
[M+K]+	612.21401	243.7
[M+H-H2O]+	556.24811	229.6
[M+HCOO]-	618.24905	252.6
[M+CH3COO]-	632.26470	259.0
[M+Na-2H]-	594.22552	240.4
[M]+	573.25030	244.8
[M]-	573.25140	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.25813

245.7

[M+Na]+

596.24007

245.5

[M-H]-

572.24357

251.3

[M+NH4]+

591.28467

247.3

[M+K]+

612.21401

243.7

[M+H-H2O]+

556.24811

229.6

[M+HCOO]-

618.24905

252.6

[M+CH3COO]-

632.26470

259.0

[M+Na-2H]-

594.22552

240.4

[M]+

573.25030

244.8

[M]-

573.25140

244.8

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

Schembl12709175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe