PubChemLite - Oezpdjipjqtnab-fgnnbvsbsa-n (C63H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,34,60H,4-17,19-20,22-26,28-33,35-59H2,1-3H3/b21-18-,34-27-

InChIKey

OEZPDJIPJQTNAB-FGNNBVSBSA-N

Compound name

[3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate

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]+	971.90008	344.3
[M+Na]+	993.88202	343.0
[M+NH4]+	988.92662	346.2
[M+K]+	1009.8560	348.3
[M-H]-	969.88552	324.5
[M+Na-2H]-	991.86747	336.1
[M]+	970.89225	340.0
[M]-	970.89335	340.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

971.90008

344.3

[M+Na]+

993.88202

343.0

[M+NH4]+

988.92662

346.2

[M+K]+

1009.8560

348.3

[M-H]-

969.88552

324.5

[M+Na-2H]-

991.86747

336.1

[M]+

970.89225

340.0

[M]-

970.89335

340.0

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

Oezpdjipjqtnab-fgnnbvsbsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe