PubChemLite - N-[1.3-dihydroxyoctadeca-4.14-dien-2-yl]octadecanimidic acid (C36H69NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O

InChI

InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1

InChIKey

LBBFOWQGVUEADU-PLAFRHTASA-N

Compound name

N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanamide

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]+	564.53508	256.8
[M+Na]+	586.51702	261.0
[M+NH4]+	581.56162	256.3
[M+K]+	602.49096	258.8
[M-H]-	562.52052	244.6
[M+Na-2H]-	584.50247	256.5
[M]+	563.52725	253.8
[M]-	563.52835	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.53508

256.8

[M+Na]+

586.51702

261.0

[M+NH4]+

581.56162

256.3

[M+K]+

602.49096

258.8

[M-H]-

562.52052

244.6

[M+Na-2H]-

584.50247

256.5

[M]+

563.52725

253.8

[M]-

563.52835

253.8

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

N-[1.3-dihydroxyoctadeca-4.14-dien-2-yl]octadecanimidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe