PubChemLite - Tg(20:1(11z)/22:1(13z)/22:1(13z)) (C67H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-30,64H,4-24,31-63H2,1-3H3/b28-25-,29-26-,30-27-/t64-/m0/s1

InChIKey

SKAZSMKRURKNAF-MUGJMKDYSA-N

Compound name

[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (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]+	1025.9471	346.9
[M+Na]+	1047.9290	349.8
[M-H]-	1023.9325	327.2
[M+NH4]+	1042.9736	354.6
[M+K]+	1063.9030	362.5
[M+H-H2O]+	1007.9371	346.4
[M+HCOO]-	1069.9380	340.2
[M+CH3COO]-	1083.9537	339.6
[M+Na-2H]-	1045.9145	322.0
[M]+	1024.9393	349.9
[M]-	1024.9403	349.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1025.9471

346.9

[M+Na]+

1047.9290

349.8

[M-H]-

1023.9325

327.2

[M+NH4]+

1042.9736

354.6

[M+K]+

1063.9030

362.5

[M+H-H2O]+

1007.9371

346.4

[M+HCOO]-

1069.9380

340.2

[M+CH3COO]-

1083.9537

339.6

[M+Na-2H]-

1045.9145

322.0

[M]+

1024.9393

349.9

[M]-

1024.9403

349.9

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

Tg(20:1(11z)/22:1(13z)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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