PubChemLite - N-2-hydroxyoctadecanoyl-4,8-sphingadienine (C36H69NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O

InChI

InChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,33-35,38-40H,3-19,21,23-27,29,31-32H2,1-2H3,(H,37,41)/b22-20-,30-28+/t33-,34+,35+/m0/s1

InChIKey

FLDOHWSTFPNSFC-NDWAGTCRSA-N

Compound name

(2R)-N-[(2S,3R,4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide

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]+	580.52992	256.8
[M+Na]+	602.51186	261.8
[M-H]-	578.51536	245.7
[M+NH4]+	597.55646	254.2
[M+K]+	618.48580	262.7
[M+H-H2O]+	562.51990	253.8
[M+HCOO]-	624.52084	251.4
[M+CH3COO]-	638.53649	259.3
[M+Na-2H]-	600.49731	239.6
[M]+	579.52209	250.9
[M]-	579.52319	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.52992

256.8

[M+Na]+

602.51186

261.8

[M-H]-

578.51536

245.7

[M+NH4]+

597.55646

254.2

[M+K]+

618.48580

262.7

[M+H-H2O]+

562.51990

253.8

[M+HCOO]-

624.52084

251.4

[M+CH3COO]-

638.53649

259.3

[M+Na-2H]-

600.49731

239.6

[M]+

579.52209

250.9

[M]-

579.52319

250.9

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

N-2-hydroxyoctadecanoyl-4,8-sphingadienine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe