PubChemLite - Mosedipimodum (C39H70O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CCC=CCCCCC

InChI

InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3

InChIKey

GAKUNXBDVGLOFS-UHFFFAOYSA-N

Compound name

(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate

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]+	635.52448	263.9
[M+Na]+	657.50642	270.8
[M-H]-	633.50992	253.7
[M+NH4]+	652.55102	271.5
[M+K]+	673.48036	272.6
[M+H-H2O]+	617.51446	265.9
[M+HCOO]-	679.51540	266.5
[M+CH3COO]-	693.53105	270.3
[M+Na-2H]-	655.49187	248.8
[M]+	634.51665	264.5
[M]-	634.51775	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.52448

263.9

[M+Na]+

657.50642

270.8

[M-H]-

633.50992

253.7

[M+NH4]+

652.55102

271.5

[M+K]+

673.48036

272.6

[M+H-H2O]+

617.51446

265.9

[M+HCOO]-

679.51540

266.5

[M+CH3COO]-

693.53105

270.3

[M+Na-2H]-

655.49187

248.8

[M]+

634.51665

264.5

[M]-

634.51775

264.5

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

Mosedipimodum

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe