PubChemLite - Chembl120684 (C27H36N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](COCC3=O)CC4=CC=CC=C4)O

InChI

InChI=1S/C27H36N2O6S/c1-34-25-11-13-26(14-12-25)36(32,33)28(16-22-9-5-6-10-22)17-24(30)18-29-23(19-35-20-27(29)31)15-21-7-3-2-4-8-21/h2-4,7-8,11-14,22-24,30H,5-6,9-10,15-20H2,1H3/t23-,24+/m0/s1

InChIKey

IOCNYGPHBFUDJN-BJKOFHAPSA-N

Compound name

N-[(2S)-3-[(3S)-3-benzyl-5-oxomorpholin-4-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]+	517.23671	221.4
[M+Na]+	539.21865	221.1
[M-H]-	515.22215	231.2
[M+NH4]+	534.26325	225.2
[M+K]+	555.19259	219.0
[M+H-H2O]+	499.22669	211.6
[M+HCOO]-	561.22763	229.9
[M+CH3COO]-	575.24328	241.8
[M+Na-2H]-	537.20410	217.7
[M]+	516.22888	222.1
[M]-	516.22998	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.23671

221.4

[M+Na]+

539.21865

221.1

[M-H]-

515.22215

231.2

[M+NH4]+

534.26325

225.2

[M+K]+

555.19259

219.0

[M+H-H2O]+

499.22669

211.6

[M+HCOO]-

561.22763

229.9

[M+CH3COO]-

575.24328

241.8

[M+Na-2H]-

537.20410

217.7

[M]+

516.22888

222.1

[M]-

516.22998

222.1

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

Chembl120684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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