PubChemLite - 457100-08-2 (C48H95NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O

InChI

InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1

InChIKey

KSVODRGOBYCXKF-HFBOQBPWSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide

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]+	750.73342	298.9
[M+Na]+	772.71536	300.7
[M-H]-	748.71886	280.9
[M+NH4]+	767.75996	294.2
[M+K]+	788.68930	306.4
[M+H-H2O]+	732.72340	294.0
[M+HCOO]-	794.72434	290.4
[M+CH3COO]-	808.73999	292.3
[M+Na-2H]-	770.70081	275.6
[M]+	749.72559	293.0
[M]-	749.72669	293.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

750.73342

298.9

[M+Na]+

772.71536

300.7

[M-H]-

748.71886

280.9

[M+NH4]+

767.75996

294.2

[M+K]+

788.68930

306.4

[M+H-H2O]+

732.72340

294.0

[M+HCOO]-

794.72434

290.4

[M+CH3COO]-

808.73999

292.3

[M+Na-2H]-

770.70081

275.6

[M]+

749.72559

293.0

[M]-

749.72669

293.0

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

457100-08-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe