PubChemLite - Dg(17:0/18:1/0:0)[iso2] (C38H72O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36,39H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1

InChIKey

CPYYIMXJKFANHS-MEVCPPAWSA-N

Compound name

[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-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]+	609.54524	261.1
[M+Na]+	631.52718	265.9
[M-H]-	607.53068	247.0
[M+NH4]+	626.57178	263.3
[M+K]+	647.50112	267.8
[M+H-H2O]+	591.53522	261.1
[M+HCOO]-	653.53616	263.0
[M+CH3COO]-	667.55181	265.4
[M+Na-2H]-	629.51263	244.3
[M]+	608.53741	260.4
[M]-	608.53851	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.54524

261.1

[M+Na]+

631.52718

265.9

[M-H]-

607.53068

247.0

[M+NH4]+

626.57178

263.3

[M+K]+

647.50112

267.8

[M+H-H2O]+

591.53522

261.1

[M+HCOO]-

653.53616

263.0

[M+CH3COO]-

667.55181

265.4

[M+Na-2H]-

629.51263

244.3

[M]+

608.53741

260.4

[M]-

608.53851

260.4

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

Dg(17:0/18:1/0:0)[iso2]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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