PubChemLite - Refchem:664056 (C63H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,34,37,43,46,60H,4-15,17-18,20-24,26,29,31-33,35-36,38-42,44-45,47-59H2,1-3H3/b19-16-,28-25-,30-27-,37-34-,46-43-/t60-/m0/s1

InChIKey

VRTWSWFWQKBUDP-CGDBXZMRSA-N

Compound name

[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate

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.

Refchem:664056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe