PubChemLite - Cer 18:0;3o/25:0;(2oh) (C43H87NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)

InChIKey

YADUGDLSXPPFIP-UHFFFAOYSA-N

Compound name

2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)pentacosanamide

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]+	698.66573	284.5
[M+Na]+	720.64767	286.0
[M-H]-	696.65117	270.7
[M+NH4]+	715.69227	281.2
[M+K]+	736.62161	291.2
[M+H-H2O]+	680.65571	280.2
[M+HCOO]-	742.65665	270.5
[M+CH3COO]-	756.67230	280.9
[M+Na-2H]-	718.63312	263.0
[M]+	697.65790	278.0
[M]-	697.65900	278.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.66573

284.5

[M+Na]+

720.64767

286.0

[M-H]-

696.65117

270.7

[M+NH4]+

715.69227

281.2

[M+K]+

736.62161

291.2

[M+H-H2O]+

680.65571

280.2

[M+HCOO]-

742.65665

270.5

[M+CH3COO]-

756.67230

280.9

[M+Na-2H]-

718.63312

263.0

[M]+

697.65790

278.0

[M]-

697.65900

278.0

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

Cer 18:0;3o/25:0;(2oh)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe