PubChemLite - Chebi:228204 (C37H68O5)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35,38H,3-12,17-34H2,1-2H3/b15-13-,16-14-/t35-/m1/s1

InChIKey

ALQHHSSCPZYZAG-NAFNZUQFSA-N

Compound name

[(2R)-2-[(Z)-heptadec-10-enoyl]oxy-3-hydroxypropyl] (Z)-heptadec-10-enoate

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]+	593.51393	255.5
[M+Na]+	615.49587	261.0
[M-H]-	591.49937	242.5
[M+NH4]+	610.54047	258.0
[M+K]+	631.46981	262.1
[M+H-H2O]+	575.50391	255.6
[M+HCOO]-	637.50485	258.6
[M+CH3COO]-	651.52050	261.4
[M+Na-2H]-	613.48132	239.6
[M]+	592.50610	254.6
[M]-	592.50720	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.51393

255.5

[M+Na]+

615.49587

261.0

[M-H]-

591.49937

242.5

[M+NH4]+

610.54047

258.0

[M+K]+

631.46981

262.1

[M+H-H2O]+

575.50391

255.6

[M+HCOO]-

637.50485

258.6

[M+CH3COO]-

651.52050

261.4

[M+Na-2H]-

613.48132

239.6

[M]+

592.50610

254.6

[M]-

592.50720

254.6

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

Chebi:228204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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