PubChemLite - Dg(31:2) (C34H62O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C34H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32,35H,3-10,12,14-15,18-31H2,1-2H3/b13-11-,17-16-/t32-/m0/s1

InChIKey

HDAUCJLPCSEZAQ-ILFYFWIOSA-N

Compound name

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	551.46698	245.2
[M+Na]+	573.44892	251.2
[M-H]-	549.45242	233.4
[M+NH4]+	568.49352	247.8
[M+K]+	589.42286	251.1
[M+H-H2O]+	533.45696	245.6
[M+HCOO]-	595.45790	249.5
[M+CH3COO]-	609.47355	253.0
[M+Na-2H]-	571.43437	230.6
[M]+	550.45915	244.4
[M]-	550.46025	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.46698

245.2

[M+Na]+

573.44892

251.2

[M-H]-

549.45242

233.4

[M+NH4]+

568.49352

247.8

[M+K]+

589.42286

251.1

[M+H-H2O]+

533.45696

245.6

[M+HCOO]-

595.45790

249.5

[M+CH3COO]-

609.47355

253.0

[M+Na-2H]-

571.43437

230.6

[M]+

550.45915

244.4

[M]-

550.46025

244.4

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

Dg(31:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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