PubChemLite - Tg(20:0/17:0/i-14:0) (C54H104O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-19-21-22-23-25-26-28-33-37-41-45-52(55)58-48-51(49-59-53(56)46-42-38-34-31-30-32-36-40-44-50(3)4)60-54(57)47-43-39-35-29-27-24-20-18-16-14-12-10-8-6-2/h50-51H,5-49H2,1-4H3/t51-/m0/s1

InChIKey

YYZLRRHALJRRSL-XHIZWQFQSA-N

Compound name

[(2S)-2-heptadecanoyloxy-3-(12-methyltridecanoyloxy)propyl] 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	315.5
[M+Na]+	871.77248	319.2
[M-H]-	847.77598	299.6
[M+NH4]+	866.81708	323.9
[M+K]+	887.74642	328.5
[M+H-H2O]+	831.78052	316.4
[M+HCOO]-	893.78146	308.3
[M+CH3COO]-	907.79711	312.0
[M+Na-2H]-	869.75793	294.1
[M]+	848.78271	317.6
[M]-	848.78381	317.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.79054

315.5

[M+Na]+

871.77248

319.2

[M-H]-

847.77598

299.6

[M+NH4]+

866.81708

323.9

[M+K]+

887.74642

328.5

[M+H-H2O]+

831.78052

316.4

[M+HCOO]-

893.78146

308.3

[M+CH3COO]-

907.79711

312.0

[M+Na-2H]-

869.75793

294.1

[M]+

848.78271

317.6

[M]-

848.78381

317.6

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

Tg(20:0/17:0/i-14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe