PubChemLite - Tg(22:0/18:2(9z,12z)/14:1(9z)) (C57H104O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,30,54H,4-14,16,19,21-24,26-29,31-53H2,1-3H3/b18-15-,20-17-,30-25-/t54-/m1/s1

InChIKey

FYOAFNBAIZJVFT-NTJLCKQPSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]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]+	885.79054	318.7
[M+Na]+	907.77248	323.2
[M-H]-	883.77598	302.6
[M+NH4]+	902.81708	326.4
[M+K]+	923.74642	331.9
[M+H-H2O]+	867.78052	318.9
[M+HCOO]-	929.78146	315.4
[M+CH3COO]-	943.79711	315.9
[M+Na-2H]-	905.75793	297.1
[M]+	884.78271	320.2
[M]-	884.78381	320.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.79054

318.7

[M+Na]+

907.77248

323.2

[M-H]-

883.77598

302.6

[M+NH4]+

902.81708

326.4

[M+K]+

923.74642

331.9

[M+H-H2O]+

867.78052

318.9

[M+HCOO]-

929.78146

315.4

[M+CH3COO]-

943.79711

315.9

[M+Na-2H]-

905.75793

297.1

[M]+

884.78271

320.2

[M]-

884.78381

320.2

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

Tg(22:0/18:2(9z,12z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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