PubChemLite - Bdbm9163 (C26H38N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CON(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/C26H38N2O7S/c1-19(2)18-34-28(36(31,32)22-14-12-21(33-6)13-15-22)17-24(29)23(16-20-10-8-7-9-11-20)27-25(30)35-26(3,4)5/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24+/m0/s1

InChIKey

ZMTSUDMDVPYUFD-BJKOFHAPSA-N

Compound name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)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]+	523.24728	223.6
[M+Na]+	545.22922	222.3
[M-H]-	521.23272	228.0
[M+NH4]+	540.27382	228.0
[M+K]+	561.20316	222.4
[M+H-H2O]+	505.23726	214.1
[M+HCOO]-	567.23820	234.4
[M+CH3COO]-	581.25385	247.6
[M+Na-2H]-	543.21467	222.4
[M]+	522.23945	231.2
[M]-	522.24055	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24728

223.6

[M+Na]+

545.22922

222.3

[M-H]-

521.23272

228.0

[M+NH4]+

540.27382

228.0

[M+K]+

561.20316

222.4

[M+H-H2O]+

505.23726

214.1

[M+HCOO]-

567.23820

234.4

[M+CH3COO]-

581.25385

247.6

[M+Na-2H]-

543.21467

222.4

[M]+

522.23945

231.2

[M]-

522.24055

231.2

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

Bdbm9163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe