PubChemLite - Schembl2217059 (C26H38N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38N2O6S/c1-19(2)17-28(35(31,32)22-14-12-21(33-6)13-15-22)18-24(29)23(16-20-10-8-7-9-11-20)27-25(30)34-26(3,4)5/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24+/m0/s1

InChIKey

DKUQHUNJQRGLJJ-BJKOFHAPSA-N

Compound name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-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]+	507.25234	221.1
[M+Na]+	529.23428	220.1
[M-H]-	505.23778	225.6
[M+NH4]+	524.27888	226.3
[M+K]+	545.20822	219.4
[M+H-H2O]+	489.24232	211.8
[M+HCOO]-	551.24326	231.7
[M+CH3COO]-	565.25891	245.5
[M+Na-2H]-	527.21973	219.4
[M]+	506.24451	227.4
[M]-	506.24561	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.25234

221.1

[M+Na]+

529.23428

220.1

[M-H]-

505.23778

225.6

[M+NH4]+

524.27888

226.3

[M+K]+

545.20822

219.4

[M+H-H2O]+

489.24232

211.8

[M+HCOO]-

551.24326

231.7

[M+CH3COO]-

565.25891

245.5

[M+Na-2H]-

527.21973

219.4

[M]+

506.24451

227.4

[M]-

506.24561

227.4

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

Schembl2217059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe