PubChemLite - Tg(18:0/16:0/18:1(11z))[iso6] (C55H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,22,52H,4-18,20-21,23-51H2,1-3H3/b22-19-/t52-/m0/s1

InChIKey

XWOGDCXWTYZPKJ-QCSIWSIHSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]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]+	861.79054	317.0
[M+Na]+	883.77248	320.6
[M-H]-	859.77598	300.0
[M+NH4]+	878.81708	324.1
[M+K]+	899.74642	329.4
[M+H-H2O]+	843.78052	317.3
[M+HCOO]-	905.78146	312.7
[M+CH3COO]-	919.79711	312.9
[M+Na-2H]-	881.75793	295.1
[M]+	860.78271	318.7
[M]-	860.78381	318.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.79054

317.0

[M+Na]+

883.77248

320.6

[M-H]-

859.77598

300.0

[M+NH4]+

878.81708

324.1

[M+K]+

899.74642

329.4

[M+H-H2O]+

843.78052

317.3

[M+HCOO]-

905.78146

312.7

[M+CH3COO]-

919.79711

312.9

[M+Na-2H]-

881.75793

295.1

[M]+

860.78271

318.7

[M]-

860.78381

318.7

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

Tg(18:0/16:0/18:1(11z))[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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