PubChemLite - 871540-97-5 (C48H95NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C48H95NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h41,43,46-47,50-51H,3-40,42,44-45H2,1-2H3,(H,49,52)/b43-41+/t46-,47+/m0/s1

InChIKey

YTMSJWGKIOCDQT-NJLCVJHMSA-N

Compound name

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

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]+	734.73848	298.3
[M+Na]+	756.72042	301.7
[M-H]-	732.72392	280.1
[M+NH4]+	751.76502	295.2
[M+K]+	772.69436	307.5
[M+H-H2O]+	716.72846	294.4
[M+HCOO]-	778.72940	291.6
[M+CH3COO]-	792.74505	293.0
[M+Na-2H]-	754.70587	276.1
[M]+	733.73065	293.5
[M]-	733.73175	293.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.73848

298.3

[M+Na]+

756.72042

301.7

[M-H]-

732.72392

280.1

[M+NH4]+

751.76502

295.2

[M+K]+

772.69436

307.5

[M+H-H2O]+

716.72846

294.4

[M+HCOO]-

778.72940

291.6

[M+CH3COO]-

792.74505

293.0

[M+Na-2H]-

754.70587

276.1

[M]+

733.73065

293.5

[M]-

733.73175

293.5

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

871540-97-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe