PubChemLite - Schembl30525153 (C63H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,28,60H,4-15,17-18,20,22-23,26-27,29-59H2,1-3H3/b19-16-,24-21-,28-25-/t60-/m0/s1

InChIKey

ZDRCFAZKFWDKNW-LTSCPUBNSA-N

Compound name

[(2R)-2-icosanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	969.88448	335.9
[M+Na]+	991.86642	339.5
[M-H]-	967.86992	317.6
[M+NH4]+	986.91102	343.6
[M+K]+	1007.8404	350.5
[M+H-H2O]+	951.87446	335.7
[M+HCOO]-	1013.8754	330.5
[M+CH3COO]-	1027.8911	330.3
[M+Na-2H]-	989.85187	312.3
[M]+	968.87665	338.2
[M]-	968.87775	338.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

969.88448

335.9

[M+Na]+

991.86642

339.5

[M-H]-

967.86992

317.6

[M+NH4]+

986.91102

343.6

[M+K]+

1007.8404

350.5

[M+H-H2O]+

951.87446

335.7

[M+HCOO]-

1013.8754

330.5

[M+CH3COO]-

1027.8911

330.3

[M+Na-2H]-

989.85187

312.3

[M]+

968.87665

338.2

[M]-

968.87775

338.2

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

Schembl30525153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe