PubChemLite - Dg(a-15:0/a-21:0/0:0) (C39H76O5)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)CC

InChI

InChI=1S/C39H76O5/c1-5-35(3)29-25-21-17-13-11-9-7-8-10-12-14-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-16-15-18-22-26-30-36(4)6-2/h35-37,40H,5-34H2,1-4H3/t35?,36?,37-/m0/s1

InChIKey

QTLMOPOVPYYJBH-FTKNPOSFSA-N

Compound name

[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 18-methylicosanoate

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]+	625.57658	265.4
[M+Na]+	647.55852	270.5
[M-H]-	623.56202	253.2
[M+NH4]+	642.60312	270.5
[M+K]+	663.53246	274.3
[M+H-H2O]+	607.56656	266.4
[M+HCOO]-	669.56750	261.3
[M+CH3COO]-	683.58315	270.7
[M+Na-2H]-	645.54397	249.1
[M]+	624.56875	265.2
[M]-	624.56985	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.57658

265.4

[M+Na]+

647.55852

270.5

[M-H]-

623.56202

253.2

[M+NH4]+

642.60312

270.5

[M+K]+

663.53246

274.3

[M+H-H2O]+

607.56656

266.4

[M+HCOO]-

669.56750

261.3

[M+CH3COO]-

683.58315

270.7

[M+Na-2H]-

645.54397

249.1

[M]+

624.56875

265.2

[M]-

624.56985

265.2

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

Dg(a-15:0/a-21:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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