PubChemLite - Schembl29356516 (C62H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,31,33,37,40,46,49,59H,4-6,8-9,11-15,17-18,20-24,29-30,32,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b10-7-,19-16-,27-25-,28-26-,33-31-,40-37-,49-46-/t59-/m0/s1

InChIKey

JFNPZFKXQMAFRN-LLIKXONMSA-N

Compound name

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate

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]+	947.80623	325.6
[M+Na]+	969.78817	331.7
[M-H]-	945.79167	311.0
[M+NH4]+	964.83277	334.5
[M+K]+	985.76211	340.5
[M+H-H2O]+	929.79621	325.6
[M+HCOO]-	991.79715	323.9
[M+CH3COO]-	1005.8128	324.2
[M+Na-2H]-	967.77362	304.3
[M]+	946.79840	326.9
[M]-	946.79950	326.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.80623

325.6

[M+Na]+

969.78817

331.7

[M-H]-

945.79167

311.0

[M+NH4]+

964.83277

334.5

[M+K]+

985.76211

340.5

[M+H-H2O]+

929.79621

325.6

[M+HCOO]-

991.79715

323.9

[M+CH3COO]-

1005.8128

324.2

[M+Na-2H]-

967.77362

304.3

[M]+

946.79840

326.9

[M]-

946.79950

326.9

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

Schembl29356516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe