PubChemLite - Tg(i-21:0/10:0/8:0) (C42H80O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C42H80O6/c1-5-7-9-11-21-27-31-35-42(45)48-39(36-46-40(43)33-29-24-10-8-6-2)37-47-41(44)34-30-26-23-20-18-16-14-12-13-15-17-19-22-25-28-32-38(3)4/h38-39H,5-37H2,1-4H3/t39-/m1/s1

InChIKey

JNTNHBWCSAWPQG-LDLOPFEMSA-N

Compound name

[(2R)-2-decanoyloxy-3-octanoyloxypropyl] 19-methylicosanoate

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]+	681.60278	277.5
[M+Na]+	703.58472	283.1
[M-H]-	679.58822	266.0
[M+NH4]+	698.62932	286.0
[M+K]+	719.55866	287.6
[M+H-H2O]+	663.59276	279.6
[M+HCOO]-	725.59370	274.8
[M+CH3COO]-	739.60935	281.3
[M+Na-2H]-	701.57017	260.7
[M]+	680.59495	278.8
[M]-	680.59605	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.60278

277.5

[M+Na]+

703.58472

283.1

[M-H]-

679.58822

266.0

[M+NH4]+

698.62932

286.0

[M+K]+

719.55866

287.6

[M+H-H2O]+

663.59276

279.6

[M+HCOO]-

725.59370

274.8

[M+CH3COO]-

739.60935

281.3

[M+Na-2H]-

701.57017

260.7

[M]+

680.59495

278.8

[M]-

680.59605

278.8

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

Tg(i-21:0/10:0/8:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe