PubChemLite - Schembl12709433 (C25H33N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CCC#N)S(=O)(=O)C2=CC=C(C=C2)OC)O

InChI

InChI=1S/C25H33N3O6S/c1-25(2,3)34-24(30)27-22(17-19-9-6-5-7-10-19)23(29)18-28(16-8-15-26)35(31,32)21-13-11-20(33-4)12-14-21/h5-7,9-14,22-23,29H,8,16-18H2,1-4H3,(H,27,30)/t22-,23+/m0/s1

InChIKey

WNAWCDRUMAGRQF-XZOQPEGZSA-N

Compound name

tert-butyl 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]+	504.21628	231.6
[M+Na]+	526.19822	233.8
[M-H]-	502.20172	235.3
[M+NH4]+	521.24282	236.1
[M+K]+	542.17216	232.0
[M+H-H2O]+	486.20626	215.9
[M+HCOO]-	548.20720	240.3
[M+CH3COO]-	562.22285	248.7
[M+Na-2H]-	524.18367	229.7
[M]+	503.20845	231.6
[M]-	503.20955	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21628

231.6

[M+Na]+

526.19822

233.8

[M-H]-

502.20172

235.3

[M+NH4]+

521.24282

236.1

[M+K]+

542.17216

232.0

[M+H-H2O]+

486.20626

215.9

[M+HCOO]-

548.20720

240.3

[M+CH3COO]-

562.22285

248.7

[M+Na-2H]-

524.18367

229.7

[M]+

503.20845

231.6

[M]-

503.20955

231.6

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

Schembl12709433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe