PubChemLite - Schembl31222732 (C57H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h7,10,16,19-21,23-26,28-29,33,36,54H,4-6,8-9,11-15,17-18,22,27,30-32,34-35,37-53H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,26-25-,29-28-,36-33-

InChIKey

LZZNTFLHJPPRGS-LOAAVCGSSA-N

Compound name

1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	877.72798	311.4
[M+Na]+	899.70992	318.3
[M-H]-	875.71342	298.6
[M+NH4]+	894.75452	320.3
[M+K]+	915.68386	325.0
[M+H-H2O]+	859.71796	311.8
[M+HCOO]-	921.71890	311.5
[M+CH3COO]-	935.73455	311.9
[M+Na-2H]-	897.69537	291.8
[M]+	876.72015	312.0
[M]-	876.72125	312.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.72798

311.4

[M+Na]+

899.70992

318.3

[M-H]-

875.71342

298.6

[M+NH4]+

894.75452

320.3

[M+K]+

915.68386

325.0

[M+H-H2O]+

859.71796

311.8

[M+HCOO]-

921.71890

311.5

[M+CH3COO]-

935.73455

311.9

[M+Na-2H]-

897.69537

291.8

[M]+

876.72015

312.0

[M]-

876.72125

312.0

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

Schembl31222732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe