PubChemLite - Refchem:736779 (C37H64O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,35,38H,3-4,6,8-10,12,14-16,19-21,23,25-34H2,1-2H3/b7-5-,13-11-,18-17-,24-22-/t35-/m0/s1

InChIKey

KDNUYTRUCDQVPP-LXOSFGRYSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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]+	589.48268	251.3
[M+Na]+	611.46462	258.0
[M-H]-	587.46812	240.0
[M+NH4]+	606.50922	254.5
[M+K]+	627.43856	258.2
[M+H-H2O]+	571.47266	251.5
[M+HCOO]-	633.47360	256.1
[M+CH3COO]-	647.48925	258.9
[M+Na-2H]-	609.45007	236.5
[M]+	588.47485	250.0
[M]-	588.47595	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.48268

251.3

[M+Na]+

611.46462

258.0

[M-H]-

587.46812

240.0

[M+NH4]+

606.50922

254.5

[M+K]+

627.43856

258.2

[M+H-H2O]+

571.47266

251.5

[M+HCOO]-

633.47360

256.1

[M+CH3COO]-

647.48925

258.9

[M+Na-2H]-

609.45007

236.5

[M]+

588.47485

250.0

[M]-

588.47595

250.0

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

Refchem:736779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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