PubChemLite - Tg(i-19:0/a-25:0/a-21:0) (C68H132O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C68H132O6/c1-7-63(5)55-49-43-37-31-25-19-13-11-9-10-12-14-22-29-35-41-47-53-59-68(71)74-65(61-73-67(70)58-52-46-40-34-28-23-17-18-24-30-36-42-48-54-62(3)4)60-72-66(69)57-51-45-39-33-27-21-16-15-20-26-32-38-44-50-56-64(6)8-2/h62-65H,7-61H2,1-6H3/t63?,64?,65-/m1/s1

InChIKey

WFRJEGDRDOPTSG-OMMSJJDGSA-N

Compound name

[(2R)-1-(18-methylicosanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] 22-methyltetracosanoate

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]+	1046.0097	353.3
[M+Na]+	1067.9916	356.0
[M-H]-	1043.9951	335.6
[M+NH4]+	1063.0362	365.2
[M+K]+	1083.9656	371.9
[M+H-H2O]+	1027.9997	354.4
[M+HCOO]-	1090.0006	336.6
[M+CH3COO]-	1104.0163	345.3
[M+Na-2H]-	1065.9771	328.8
[M]+	1045.0019	358.3
[M]-	1045.0029	358.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.0097

353.3

[M+Na]+

1067.9916

356.0

[M-H]-

1043.9951

335.6

[M+NH4]+

1063.0362

365.2

[M+K]+

1083.9656

371.9

[M+H-H2O]+

1027.9997

354.4

[M+HCOO]-

1090.0006

336.6

[M+CH3COO]-

1104.0163

345.3

[M+Na-2H]-

1065.9771

328.8

[M]+

1045.0019

358.3

[M]-

1045.0029

358.3

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

Tg(i-19:0/a-25:0/a-21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe