PubChemLite - Chembl4542495 (C25H40N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCN1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CNC(=O)C2CC3=CC=CC=C23

InChI

InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-11-14-27-21(23(29)24(30)22(27)17-28)16-26-25(31)20-15-18-12-9-10-13-19(18)20/h9-10,12-13,20-24,28-30H,2-8,11,14-17H2,1H3,(H,26,31)/t20?,21-,22-,23-,24-/m1/s1

InChIKey

FTHVWECPTFDQCS-XLSGDMFYSA-N

Compound name

N-[[(2R,3R,4R,5R)-1-decyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

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]+	433.30608	212.8
[M+Na]+	455.28802	212.5
[M-H]-	431.29152	213.1
[M+NH4]+	450.33262	215.3
[M+K]+	471.26196	210.1
[M+H-H2O]+	415.29606	198.9
[M+HCOO]-	477.29700	223.9
[M+CH3COO]-	491.31265	231.2
[M+Na-2H]-	453.27347	206.2
[M]+	432.29825	222.1
[M]-	432.29935	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.30608

212.8

[M+Na]+

455.28802

212.5

[M-H]-

431.29152

213.1

[M+NH4]+

450.33262

215.3

[M+K]+

471.26196

210.1

[M+H-H2O]+

415.29606

198.9

[M+HCOO]-

477.29700

223.9

[M+CH3COO]-

491.31265

231.2

[M+Na-2H]-

453.27347

206.2

[M]+

432.29825

222.1

[M]-

432.29935

222.1

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

Chembl4542495

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe