PubChemLite - Dg(16:1(9z)/20:0/0:0) (C39H74O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,37,40H,3-13,15,17-36H2,1-2H3/b16-14-/t37-/m0/s1

InChIKey

CJEAOBNZIRDIRB-KDKAWYBRSA-N

Compound name

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate

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]+	623.56093	264.5
[M+Na]+	645.54287	269.1
[M-H]-	621.54637	250.0
[M+NH4]+	640.58747	266.7
[M+K]+	661.51681	271.4
[M+H-H2O]+	605.55091	264.3
[M+HCOO]-	667.55185	266.0
[M+CH3COO]-	681.56750	268.1
[M+Na-2H]-	643.52832	247.3
[M]+	622.55310	263.7
[M]-	622.55420	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.56093

264.5

[M+Na]+

645.54287

269.1

[M-H]-

621.54637

250.0

[M+NH4]+

640.58747

266.7

[M+K]+

661.51681

271.4

[M+H-H2O]+

605.55091

264.3

[M+HCOO]-

667.55185

266.0

[M+CH3COO]-

681.56750

268.1

[M+Na-2H]-

643.52832

247.3

[M]+

622.55310

263.7

[M]-

622.55420

263.7

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

Dg(16:1(9z)/20:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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