PubChemLite - Tg(20:0/18:0/8:0) (C49H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H94O6/c1-4-7-10-13-15-17-19-21-23-24-26-27-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-37-34-32-30-28-25-22-20-18-16-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1

InChIKey

KYVKMDSQWJYPOF-YACUFSJGSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-octanoyloxypropyl] 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]+	779.71228	300.8
[M+Na]+	801.69422	304.7
[M-H]-	777.69772	285.1
[M+NH4]+	796.73882	307.6
[M+K]+	817.66816	311.5
[M+H-H2O]+	761.70226	301.5
[M+HCOO]-	823.70320	297.8
[M+CH3COO]-	837.71885	298.9
[M+Na-2H]-	799.67967	280.5
[M]+	778.70445	302.1
[M]-	778.70555	302.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.71228

300.8

[M+Na]+

801.69422

304.7

[M-H]-

777.69772

285.1

[M+NH4]+

796.73882

307.6

[M+K]+

817.66816

311.5

[M+H-H2O]+

761.70226

301.5

[M+HCOO]-

823.70320

297.8

[M+CH3COO]-

837.71885

298.9

[M+Na-2H]-

799.67967

280.5

[M]+

778.70445

302.1

[M]-

778.70555

302.1

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

Tg(20:0/18:0/8:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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