PubChemLite - Schembl31469195 (C63H112O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,34-35,40,43,60H,4-16,19,22-25,28-33,36-39,41-42,44-59H2,1-3H3/b20-17-,21-18-,34-26-,35-27-,43-40-/t60-/m1/s1

InChIKey

SYCPSWRZYSSYMM-KSAGRNAESA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] tetracosanoate

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]+	965.85318	331.9
[M+Na]+	987.83512	336.7
[M-H]-	963.83862	315.3
[M+NH4]+	982.87972	340.2
[M+K]+	1003.8091	346.8
[M+H-H2O]+	947.84316	331.8
[M+HCOO]-	1009.8441	328.2
[M+CH3COO]-	1023.8598	328.5
[M+Na-2H]-	985.82057	309.3
[M]+	964.84535	333.8
[M]-	964.84645	333.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

965.85318

331.9

[M+Na]+

987.83512

336.7

[M-H]-

963.83862

315.3

[M+NH4]+

982.87972

340.2

[M+K]+

1003.8091

346.8

[M+H-H2O]+

947.84316

331.8

[M+HCOO]-

1009.8441

328.2

[M+CH3COO]-

1023.8598

328.5

[M+Na-2H]-

985.82057

309.3

[M]+

964.84535

333.8

[M]-

964.84645

333.8

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

Schembl31469195

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe