PubChemLite - Schembl11988970 (C28H34N2O6S)

Structural Information

Molecular Formula

SMILES

COCCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C28H34N2O6S/c1-35-19-11-18-30(37(33,34)25-16-9-4-10-17-25)21-27(31)26(20-23-12-5-2-6-13-23)29-28(32)36-22-24-14-7-3-8-15-24/h2-10,12-17,26-27,31H,11,18-22H2,1H3,(H,29,32)/t26-,27+/m0/s1

InChIKey

WBWMPAILSFYHBD-RRPNLBNLSA-N

Compound name

benzyl N-[(2S,3R)-4-[benzenesulfonyl(3-methoxypropyl)amino]-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]+	527.22103	225.3
[M+Na]+	549.20297	223.7
[M-H]-	525.20647	232.2
[M+NH4]+	544.24757	228.6
[M+K]+	565.17691	220.8
[M+H-H2O]+	509.21101	213.9
[M+HCOO]-	571.21195	239.1
[M+CH3COO]-	585.22760	245.4
[M+Na-2H]-	547.18842	225.6
[M]+	526.21320	230.1
[M]-	526.21430	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22103

225.3

[M+Na]+

549.20297

223.7

[M-H]-

525.20647

232.2

[M+NH4]+

544.24757

228.6

[M+K]+

565.17691

220.8

[M+H-H2O]+

509.21101

213.9

[M+HCOO]-

571.21195

239.1

[M+CH3COO]-

585.22760

245.4

[M+Na-2H]-

547.18842

225.6

[M]+

526.21320

230.1

[M]-

526.21430

230.1

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

Schembl11988970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe