PubChemLite - Tg(13:0/20:0/18:0) (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-33-36-39-42-45-48-54(57)60-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-30-28-25-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1

InChIKey

ZZYAJWDXWAYWIA-XHIZWQFQSA-N

Compound name

[(2S)-1-octadecanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate

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]+	849.79054	316.2
[M+Na]+	871.77248	319.4
[M-H]-	847.77598	298.7
[M+NH4]+	866.81708	323.0
[M+K]+	887.74642	328.2
[M+H-H2O]+	831.78052	316.6
[M+HCOO]-	893.78146	311.4
[M+CH3COO]-	907.79711	311.5
[M+Na-2H]-	869.75793	294.2
[M]+	848.78271	318.0
[M]-	848.78381	318.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.79054

316.2

[M+Na]+

871.77248

319.4

[M-H]-

847.77598

298.7

[M+NH4]+

866.81708

323.0

[M+K]+

887.74642

328.2

[M+H-H2O]+

831.78052

316.6

[M+HCOO]-

893.78146

311.4

[M+CH3COO]-

907.79711

311.5

[M+Na-2H]-

869.75793

294.2

[M]+

848.78271

318.0

[M]-

848.78381

318.0

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

Tg(13:0/20:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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