PubChemLite - Refchem:756115 (C41H76O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76O5/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/h14,16-17,19,39,42H,3-13,15,18,20-38H2,1-2H3/b16-14-,19-17-/t39-/m0/s1

InChIKey

RYSCXMBYTIDCQV-PAGAYGOASA-N

Compound name

[(2S)-3-hydroxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-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]+	649.57658	268.9
[M+Na]+	671.55852	273.8
[M-H]-	647.56202	254.4
[M+NH4]+	666.60312	271.4
[M+K]+	687.53246	276.5
[M+H-H2O]+	631.56656	268.6
[M+HCOO]-	693.56750	270.5
[M+CH3COO]-	707.58315	272.3
[M+Na-2H]-	669.54397	251.4
[M]+	648.56875	267.9
[M]-	648.56985	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.57658

268.9

[M+Na]+

671.55852

273.8

[M-H]-

647.56202

254.4

[M+NH4]+

666.60312

271.4

[M+K]+

687.53246

276.5

[M+H-H2O]+

631.56656

268.6

[M+HCOO]-

693.56750

270.5

[M+CH3COO]-

707.58315

272.3

[M+Na-2H]-

669.54397

251.4

[M]+

648.56875

267.9

[M]-

648.56985

267.9

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

Refchem:756115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe