PubChemLite - Tg(18:3/20:5/22:0)[iso6] (C63H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H106O6/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/h8-9,11-12,17-18,20-21,26-27,29,34,36,39,45,48,60H,4-7,10,13-16,19,22-25,28,30-33,35,37-38,40-44,46-47,49-59H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,34-27-,39-36-,48-45-/t60-/m1/s1

InChIKey

ATYQADYSFQGJBV-UZCHJDFASA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate

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]+	959.80623	326.7
[M+Na]+	981.78817	333.3
[M-H]-	957.79167	312.5
[M+NH4]+	976.83277	335.9
[M+K]+	997.76211	341.9
[M+H-H2O]+	941.79621	326.7
[M+HCOO]-	1003.7972	325.5
[M+CH3COO]-	1017.8128	325.7
[M+Na-2H]-	979.77362	305.5
[M]+	958.79840	327.9
[M]-	958.79950	327.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.80623

326.7

[M+Na]+

981.78817

333.3

[M-H]-

957.79167

312.5

[M+NH4]+

976.83277

335.9

[M+K]+

997.76211

341.9

[M+H-H2O]+

941.79621

326.7

[M+HCOO]-

1003.7972

325.5

[M+CH3COO]-

1017.8128

325.7

[M+Na-2H]-

979.77362

305.5

[M]+

958.79840

327.9

[M]-

958.79950

327.9

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

Tg(18:3/20:5/22:0)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe