PubChemLite - Chembl217771 (C29H38N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](COC4(C3=O)CC4)CC5=CC=CC=C5)O

InChI

InChI=1S/C29H38N2O6S/c1-36-26-11-13-27(14-12-26)38(34,35)30(18-23-9-5-6-10-23)19-25(32)20-31-24(17-22-7-3-2-4-8-22)21-37-29(15-16-29)28(31)33/h2-4,7-8,11-14,23-25,32H,5-6,9-10,15-21H2,1H3/t24-,25+/m0/s1

InChIKey

ZPHLTPTULPCICG-LOSJGSFVSA-N

Compound name

N-[(2S)-3-[(6S)-6-benzyl-8-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide

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]+	543.25234	219.0
[M+Na]+	565.23428	220.9
[M-H]-	541.23778	230.6
[M+NH4]+	560.27888	219.9
[M+K]+	581.20822	219.2
[M+H-H2O]+	525.24232	211.4
[M+HCOO]-	587.24326	227.2
[M+CH3COO]-	601.25891	246.2
[M+Na-2H]-	563.21973	217.6
[M]+	542.24451	222.9
[M]-	542.24561	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.25234

219.0

[M+Na]+

565.23428

220.9

[M-H]-

541.23778

230.6

[M+NH4]+

560.27888

219.9

[M+K]+

581.20822

219.2

[M+H-H2O]+

525.24232

211.4

[M+HCOO]-

587.24326

227.2

[M+CH3COO]-

601.25891

246.2

[M+Na-2H]-

563.21973

217.6

[M]+

542.24451

222.9

[M]-

542.24561

222.9

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

Chembl217771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe