PubChemLite - Bdbm9162 (C27H40N2O7S)

Structural Information

Molecular Formula

SMILES

CCC(CC)ON(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/C27H40N2O7S/c1-7-21(8-2)36-29(37(32,33)23-16-14-22(34-6)15-17-23)19-25(30)24(18-20-12-10-9-11-13-20)28-26(31)35-27(3,4)5/h9-17,21,24-25,30H,7-8,18-19H2,1-6H3,(H,28,31)/t24-,25+/m0/s1

InChIKey

KBIPGDRYFVMXGQ-LOSJGSFVSA-N

Compound name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-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]+	537.26288	227.8
[M+Na]+	559.24482	226.1
[M-H]-	535.24832	232.1
[M+NH4]+	554.28942	231.7
[M+K]+	575.21876	226.0
[M+H-H2O]+	519.25286	218.2
[M+HCOO]-	581.25380	238.3
[M+CH3COO]-	595.26945	250.4
[M+Na-2H]-	557.23027	226.2
[M]+	536.25505	235.8
[M]-	536.25615	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.26288

227.8

[M+Na]+

559.24482

226.1

[M-H]-

535.24832

232.1

[M+NH4]+

554.28942

231.7

[M+K]+

575.21876

226.0

[M+H-H2O]+

519.25286

218.2

[M+HCOO]-

581.25380

238.3

[M+CH3COO]-

595.26945

250.4

[M+Na-2H]-

557.23027

226.2

[M]+

536.25505

235.8

[M]-

536.25615

235.8

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

Bdbm9162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe