PubChemLite - Schembl31469128 (C57H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-30,32,38,41,54H,4-6,8-9,11-15,18,21-24,28,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,29-26-,32-30-,41-38-/t54-/m0/s1

InChIKey

RTHDUZGGPUMUEU-JGDJVTPUSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-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.

Schembl31469128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe