PubChemLite - Al072 (C41H76O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)CC(C)CC)O

InChI

InChI=1S/C41H76O5/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-40(43)45-35-39(42)36-46-41(44)33-30-27-24-21-18-17-19-22-25-28-31-38(4)34-37(3)6-2/h10-11,13-14,37-39,42H,5-9,12,15-36H2,1-4H3/b11-10+,14-13+

InChIKey

WFTOOGFFSZCCNW-IWCZYTNJSA-N

Compound name

[2-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 14,16-dimethyloctadecanoate

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	267.4
[M+Na]+	671.55852	273.4
[M-H]-	647.56202	256.1
[M+NH4]+	666.60312	273.2
[M+K]+	687.53246	277.1
[M+H-H2O]+	631.56656	268.3
[M+HCOO]-	693.56750	264.3
[M+CH3COO]-	707.58315	273.6
[M+Na-2H]-	669.54397	251.3
[M]+	648.56875	266.9
[M]-	648.56985	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.57658

267.4

[M+Na]+

671.55852

273.4

[M-H]-

647.56202

256.1

[M+NH4]+

666.60312

273.2

[M+K]+

687.53246

277.1

[M+H-H2O]+

631.56656

268.3

[M+HCOO]-

693.56750

264.3

[M+CH3COO]-

707.58315

273.6

[M+Na-2H]-

669.54397

251.3

[M]+

648.56875

266.9

[M]-

648.56985

266.9

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

Al072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe