PubChemLite - Palmitoleyl arachidonate (C36H62O2)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C36H62O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28H,3-10,12,15,18,20,23-25,27,29-35H2,1-2H3/b13-11-,16-14-,19-17-,22-21-,28-26-

InChIKey

KHWQFXYVNZOFGS-SBWCHVBCSA-N

Compound name

[(Z)-hexadec-9-enyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	527.48228	243.2
[M+Na]+	549.46422	251.6
[M-H]-	525.46772	227.6
[M+NH4]+	544.50882	243.2
[M+K]+	565.43816	250.5
[M+H-H2O]+	509.47226	243.0
[M+HCOO]-	571.47320	254.6
[M+CH3COO]-	585.48885	252.0
[M+Na-2H]-	547.44967	229.4
[M]+	526.47445	243.0
[M]-	526.47555	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.48228

243.2

[M+Na]+

549.46422

251.6

[M-H]-

525.46772

227.6

[M+NH4]+

544.50882

243.2

[M+K]+

565.43816

250.5

[M+H-H2O]+

509.47226

243.0

[M+HCOO]-

571.47320

254.6

[M+CH3COO]-

585.48885

252.0

[M+Na-2H]-

547.44967

229.4

[M]+

526.47445

243.0

[M]-

526.47555

243.0

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

Palmitoleyl arachidonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe