PubChemLite - Schembl30652196 (C48H97NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H97NO4/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/h46-47,50-52H,2-45H2,1H3,(H,49,53)/t46-,47+/m0/s1

InChIKey

ADYHEXFRPAZRDF-KBRGEABDSA-N

Compound name

N-[(2S,3R)-1,3-dihydroxyoctadecan-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]+	752.74904	301.7
[M+Na]+	774.73098	303.0
[M-H]-	750.73448	282.9
[M+NH4]+	769.77558	296.7
[M+K]+	790.70492	309.1
[M+H-H2O]+	734.73902	296.8
[M+HCOO]-	796.73996	292.4
[M+CH3COO]-	810.75561	293.3
[M+Na-2H]-	772.71643	277.9
[M]+	751.74121	296.1
[M]-	751.74231	296.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.74904

301.7

[M+Na]+

774.73098

303.0

[M-H]-

750.73448

282.9

[M+NH4]+

769.77558

296.7

[M+K]+

790.70492

309.1

[M+H-H2O]+

734.73902

296.8

[M+HCOO]-

796.73996

292.4

[M+CH3COO]-

810.75561

293.3

[M+Na-2H]-

772.71643

277.9

[M]+

751.74121

296.1

[M]-

751.74231

296.1

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

Schembl30652196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe