PubChemLite - Tg(i-12:0/20:0/i-19:0) (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C54H104O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-36-41-46-54(57)60-51(48-59-53(56)45-40-35-31-30-33-38-43-50(4)5)47-58-52(55)44-39-34-28-25-22-20-17-18-21-24-27-32-37-42-49(2)3/h49-51H,6-48H2,1-5H3/t51-/m1/s1

InChIKey

YSYNYYKKQQBEED-NLXJDERGSA-N

Compound name

[(2R)-1-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propan-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	314.6
[M+Na]+	871.77248	318.8
[M-H]-	847.77598	300.3
[M+NH4]+	866.81708	324.7
[M+K]+	887.74642	328.7
[M+H-H2O]+	831.78052	316.2
[M+HCOO]-	893.78146	305.1
[M+CH3COO]-	907.79711	312.5
[M+Na-2H]-	869.75793	294.0
[M]+	848.78271	317.0
[M]-	848.78381	317.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.79054

314.6

[M+Na]+

871.77248

318.8

[M-H]-

847.77598

300.3

[M+NH4]+

866.81708

324.7

[M+K]+

887.74642

328.7

[M+H-H2O]+

831.78052

316.2

[M+HCOO]-

893.78146

305.1

[M+CH3COO]-

907.79711

312.5

[M+Na-2H]-

869.75793

294.0

[M]+

848.78271

317.0

[M]-

848.78381

317.0

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

Tg(i-12:0/20:0/i-19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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