PubChemLite - 1246298-58-7 (C42H81NO2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C42H81NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-40(3)41(44)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h18-19,36,38,40-41,44H,4-17,20-35,37,39H2,1-3H3,(H,43,45)/b19-18-,38-36+/t40-,41+/m0/s1

InChIKey

FZEIPTFJIHXKQL-OSHZVMBRSA-N

Compound name

(Z)-N-[(E,2S,3R)-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide

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]+	632.63398	276.4
[M+Na]+	654.61592	282.9
[M-H]-	630.61942	261.0
[M+NH4]+	649.66052	275.2
[M+K]+	670.58986	285.7
[M+H-H2O]+	614.62396	274.2
[M+HCOO]-	676.62490	274.4
[M+CH3COO]-	690.64055	276.5
[M+Na-2H]-	652.60137	258.1
[M]+	631.62615	272.6
[M]-	631.62725	272.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.63398

276.4

[M+Na]+

654.61592

282.9

[M-H]-

630.61942

261.0

[M+NH4]+

649.66052

275.2

[M+K]+

670.58986

285.7

[M+H-H2O]+

614.62396

274.2

[M+HCOO]-

676.62490

274.4

[M+CH3COO]-

690.64055

276.5

[M+Na-2H]-

652.60137

258.1

[M]+

631.62615

272.6

[M]-

631.62725

272.6

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

1246298-58-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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