PubChemLite - Tg(i-22:0/10:0/14:0) (C49H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC

InChI

InChI=1S/C49H94O6/c1-5-7-9-11-13-14-21-25-29-32-36-40-47(50)53-43-46(55-49(52)42-38-34-27-12-10-8-6-2)44-54-48(51)41-37-33-30-26-23-20-18-16-15-17-19-22-24-28-31-35-39-45(3)4/h45-46H,5-44H2,1-4H3/t46-/m1/s1

InChIKey

ORKNSEKKMAIVCH-YACUFSJGSA-N

Compound name

[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] 20-methylhenicosanoate

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	305.8
[M+Na]+	801.69422	304.9
[M+NH4]+	796.73882	309.0
[M+K]+	817.66816	307.7
[M-H]-	777.69772	290.1
[M+Na-2H]-	799.67967	301.3
[M]+	778.70445	302.3
[M]-	778.70555	302.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.71228

305.8

[M+Na]+

801.69422

304.9

[M+NH4]+

796.73882

309.0

[M+K]+

817.66816

307.7

[M-H]-

777.69772

290.1

[M+Na-2H]-

799.67967

301.3

[M]+

778.70445

302.3

[M]-

778.70555

302.3

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

Tg(i-22:0/10:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe