PubChemLite - Refchem:673959 (C41H78O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1

InChIKey

QJSPHKSKWHHHMP-QZEPCWIRSA-N

Compound name

[(2S)-3-hydroxy-2-[(Z)-octadec-11-enoyl]oxypropyl] 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]+	651.59218	271.2
[M+Na]+	673.57412	275.4
[M-H]-	649.57762	255.9
[M+NH4]+	668.61872	273.3
[M+K]+	689.54806	278.6
[M+H-H2O]+	633.58216	270.8
[M+HCOO]-	695.58310	271.9
[M+CH3COO]-	709.59875	273.5
[M+Na-2H]-	671.55957	253.1
[M]+	650.58435	270.4
[M]-	650.58545	270.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.59218

271.2

[M+Na]+

673.57412

275.4

[M-H]-

649.57762

255.9

[M+NH4]+

668.61872

273.3

[M+K]+

689.54806

278.6

[M+H-H2O]+

633.58216

270.8

[M+HCOO]-

695.58310

271.9

[M+CH3COO]-

709.59875

273.5

[M+Na-2H]-

671.55957

253.1

[M]+

650.58435

270.4

[M]-

650.58545

270.4

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

Refchem:673959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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