PubChemLite - 67873-96-5 (C41H74O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C41H74O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)46-37-39(36-45-38(3)42)47-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-37H2,1-3H3

InChIKey

UPZFMXRNWVDKHF-UHFFFAOYSA-N

Compound name

(3-acetyloxy-2-octadec-9-enoyloxypropyl) 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]+	663.55578	270.6
[M+Na]+	685.53772	277.1
[M-H]-	661.54122	259.6
[M+NH4]+	680.58232	278.2
[M+K]+	701.51166	279.7
[M+H-H2O]+	645.54576	272.3
[M+HCOO]-	707.54670	272.4
[M+CH3COO]-	721.56235	275.7
[M+Na-2H]-	683.52317	254.6
[M]+	662.54795	271.2
[M]-	662.54905	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.55578

270.6

[M+Na]+

685.53772

277.1

[M-H]-

661.54122

259.6

[M+NH4]+

680.58232

278.2

[M+K]+

701.51166

279.7

[M+H-H2O]+

645.54576

272.3

[M+HCOO]-

707.54670

272.4

[M+CH3COO]-

721.56235

275.7

[M+Na-2H]-

683.52317

254.6

[M]+

662.54795

271.2

[M]-

662.54905

271.2

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

67873-96-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe