PubChemLite - Tg 22:1_22:2

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,66H,4-15,17,20,22-24,31-65H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-

InChIKey

LUVQEMYLYLRRBX-WECKWCTPSA-N

Compound name

2,3-bis[[(13Z,16Z)-docosa-13,16-dienoyl]oxy]propyl (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]+	1049.9471	357.2
[M+Na]+	1071.9290	356.7
[M+NH4]+	1066.9736	358.9
[M+K]+	1087.9030	362.6
[M-H]-	1047.9325	337.7
[M+Na-2H]-	1069.9145	348.3
[M]+	1048.9393	353.4
[M]-	1048.9403	353.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.9471

357.2

[M+Na]+

1071.9290

356.7

[M+NH4]+

1066.9736

358.9

[M+K]+

1087.9030

362.6

[M-H]-

1047.9325

337.7

[M+Na-2H]-

1069.9145

348.3

[M]+

1048.9393

353.4

[M]-

1048.9403

353.4

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

Tg 22:1_22:2_22:2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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