PubChemLite - Dg(18:3(9z,12z,15z)/18:0/0:0) (C39H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,37,40H,3-4,6,8-10,12,14-16,18,20-36H2,1-2H3/b7-5-,13-11-,19-17-/t37-/m0/s1

InChIKey

ODCPEIIXENHNQQ-WEJPQBCCSA-N

Compound name

[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] octadecanoate

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]+	619.52962	262.6
[M+Na]+	641.51156	264.1
[M+NH4]+	636.55616	263.1
[M+K]+	657.48550	264.2
[M-H]-	617.51506	249.1
[M+Na-2H]-	639.49701	261.6
[M]+	618.52179	259.3
[M]-	618.52289	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.52962

262.6

[M+Na]+

641.51156

264.1

[M+NH4]+

636.55616

263.1

[M+K]+

657.48550

264.2

[M-H]-

617.51506

249.1

[M+Na-2H]-

639.49701

261.6

[M]+

618.52179

259.3

[M]-

618.52289

259.3

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

Dg(18:3(9z,12z,15z)/18:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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