PubChemLite - Tg(14:0/15:0/o-18:0) (C50H98O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C50H98O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-45-53-46-48(47-54-49(51)43-40-37-34-31-28-21-18-15-12-9-6-3)55-50(52)44-41-38-35-32-29-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1

InChIKey

LKKOPCFTBFSGGJ-QSCHNALKSA-N

Compound name

[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate

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]+	779.74874	304.0
[M+Na]+	801.73068	307.1
[M-H]-	777.73418	284.9
[M+NH4]+	796.77528	308.0
[M+K]+	817.70462	314.4
[M+H-H2O]+	761.73872	303.8
[M+HCOO]-	823.73966	302.2
[M+CH3COO]-	837.75531	300.6
[M+Na-2H]-	799.71613	282.5
[M]+	778.74091	304.9
[M]-	778.74201	304.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.74874

304.0

[M+Na]+

801.73068

307.1

[M-H]-

777.73418

284.9

[M+NH4]+

796.77528

308.0

[M+K]+

817.70462

314.4

[M+H-H2O]+

761.73872

303.8

[M+HCOO]-

823.73966

302.2

[M+CH3COO]-

837.75531

300.6

[M+Na-2H]-

799.71613

282.5

[M]+

778.74091

304.9

[M]-

778.74201

304.9

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

Tg(14:0/15:0/o-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe