PubChemLite - 160231-42-5 (C28H38N2O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCOC4)O

InChI

InChI=1S/C28H38N2O7S/c1-35-23-11-13-25(14-12-23)38(33,34)30(18-22-9-5-6-10-22)19-27(31)26(17-21-7-3-2-4-8-21)29-28(32)37-24-15-16-36-20-24/h2-4,7-8,11-14,22,24,26-27,31H,5-6,9-10,15-20H2,1H3,(H,29,32)/t24-,26-,27+/m0/s1

InChIKey

ZQUDHBMLXPGCHF-DOEKTCAHSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[cyclopentylmethyl-(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]+	547.24728	227.2
[M+Na]+	569.22922	223.8
[M-H]-	545.23272	238.4
[M+NH4]+	564.27382	232.2
[M+K]+	585.20316	224.3
[M+H-H2O]+	529.23726	219.4
[M+HCOO]-	591.23820	238.2
[M+CH3COO]-	605.25385	246.6
[M+Na-2H]-	567.21467	222.8
[M]+	546.23945	229.0
[M]-	546.24055	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.24728

227.2

[M+Na]+

569.22922

223.8

[M-H]-

545.23272

238.4

[M+NH4]+

564.27382

232.2

[M+K]+

585.20316

224.3

[M+H-H2O]+

529.23726

219.4

[M+HCOO]-

591.23820

238.2

[M+CH3COO]-

605.25385

246.6

[M+Na-2H]-

567.21467

222.8

[M]+

546.23945

229.0

[M]-

546.24055

229.0

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

160231-42-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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