PubChemLite - Hd376iu7qj (C78H142O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C78H142O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75(79)84-71-73(86-77(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69-83-70-74(87-78(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-85-76(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,73-74H,5-32,41-72H2,1-4H3/b37-33-,38-34-,39-35-,40-36-

InChIKey

XSEPZWCXUIAKNQ-PMDAXIHYSA-N

Compound name

[3-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-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]+	1224.0727	392.0
[M+Na]+	1246.0546	389.6
[M+NH4]+	1241.0992	396.7
[M+K]+	1262.0286	398.3
[M-H]-	1222.0581	373.7
[M+Na-2H]-	1244.0401	381.2
[M]+	1223.0649	389.0
[M]-	1223.0659	389.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1224.0727

392.0

[M+Na]+

1246.0546

389.6

[M+NH4]+

1241.0992

396.7

[M+K]+

1262.0286

398.3

[M-H]-

1222.0581

373.7

[M+Na-2H]-

1244.0401

381.2

[M]+

1223.0649

389.0

[M]-

1223.0659

389.0

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

Hd376iu7qj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe