PubChemLite - Tg(18:0/18:3(6z,9z,12z)/16:1(9z)) (C55H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,28,34,37,52H,4-16,18-19,22-23,25,27,29-33,35-36,38-51H2,1-3H3/b20-17-,24-21-,28-26-,37-34-/t52-/m1/s1

InChIKey

NRUZVZPWQZLTCV-ZQFAHWRSSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] octadecanoate

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]+	855.74358	310.8
[M+Na]+	877.72552	316.2
[M-H]-	853.72902	296.3
[M+NH4]+	872.77012	318.8
[M+K]+	893.69946	323.6
[M+H-H2O]+	837.73356	311.3
[M+HCOO]-	899.73450	309.1
[M+CH3COO]-	913.75015	309.9
[M+Na-2H]-	875.71097	290.4
[M]+	854.73575	311.9
[M]-	854.73685	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.74358

310.8

[M+Na]+

877.72552

316.2

[M-H]-

853.72902

296.3

[M+NH4]+

872.77012

318.8

[M+K]+

893.69946

323.6

[M+H-H2O]+

837.73356

311.3

[M+HCOO]-

899.73450

309.1

[M+CH3COO]-

913.75015

309.9

[M+Na-2H]-

875.71097

290.4

[M]+

854.73575

311.9

[M]-

854.73685

311.9

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

Tg(18:0/18:3(6z,9z,12z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe