PubChemLite - Schembl31222727 (C57H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24-27,30-33,38,41,54H,4-14,17,20-23,28-29,34-37,39-40,42-53H2,1-3H3/b18-15-,19-16-,26-24-,27-25-,32-30-,33-31-,41-38-/t54-/m1/s1

InChIKey

MLPJPVWPEJKLFG-IGISEWGMSA-N

Compound name

[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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.

Schembl31222727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe