PubChemLite - Schembl29813080 (C63H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H108O6/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/h16-17,19-21,24-26,28-29,31,33,38,41,60H,4-15,18,22-23,27,30,32,34-37,39-40,42-59H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,29-26-,33-31-,41-38-/t60-/m0/s1

InChIKey

FRFMZNXKNULBIA-LCAXITJASA-N

Compound name

[(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	961.82188	328.3
[M+Na]+	983.80382	334.3
[M-H]-	959.80732	313.4
[M+NH4]+	978.84842	337.3
[M+K]+	999.77776	343.5
[M+H-H2O]+	943.81186	328.3
[M+HCOO]-	1005.8128	326.3
[M+CH3COO]-	1019.8285	326.7
[M+Na-2H]-	981.78927	306.7
[M]+	960.81405	329.8
[M]-	960.81515	329.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.82188

328.3

[M+Na]+

983.80382

334.3

[M-H]-

959.80732

313.4

[M+NH4]+

978.84842

337.3

[M+K]+

999.77776

343.5

[M+H-H2O]+

943.81186

328.3

[M+HCOO]-

1005.8128

326.3

[M+CH3COO]-

1019.8285

326.7

[M+Na-2H]-

981.78927

306.7

[M]+

960.81405

329.8

[M]-

960.81515

329.8

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

Schembl29813080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe