PubChemLite - Tg(15:0/15:0/22:5(7z,10z,13z,16z,19z)) (C55H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-33-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,31,34,52H,4-6,8-9,11-15,17-18,20-24,27,30,32-33,35-51H2,1-3H3/b10-7-,19-16-,26-25-,29-28-,34-31-/t52-/m0/s1

InChIKey

CKJFKCABBRYLMR-ZDKRBGOHSA-N

Compound name

[(2S)-2,3-di(pentadecanoyloxy)propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	853.72798	314.4
[M+Na]+	875.70992	315.3
[M+NH4]+	870.75452	316.5
[M+K]+	891.68386	318.5
[M-H]-	851.71342	299.4
[M+Na-2H]-	873.69537	309.8
[M]+	852.72015	311.6
[M]-	852.72125	311.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.72798

314.4

[M+Na]+

875.70992

315.3

[M+NH4]+

870.75452

316.5

[M+K]+

891.68386

318.5

[M-H]-

851.71342

299.4

[M+Na-2H]-

873.69537

309.8

[M]+

852.72015

311.6

[M]-

852.72125

311.6

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

Tg(15:0/15:0/22:5(7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe