PubChemLite - Tg(a-21:0/i-18:0/a-25:0)[rac] (C67H130O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H130O6/c1-7-62(5)54-48-42-36-30-24-17-13-11-9-10-12-14-19-26-32-38-44-50-56-65(68)71-59-64(73-67(70)58-52-46-40-34-28-22-21-23-29-35-41-47-53-61(3)4)60-72-66(69)57-51-45-39-33-27-20-16-15-18-25-31-37-43-49-55-63(6)8-2/h61-64H,7-60H2,1-6H3/t62?,63?,64-/m1/s1

InChIKey

ZAHBXBIVPBDKOX-QTDYVVEDSA-N

Compound name

[(2R)-2-(16-methylheptadecanoyloxy)-3-(18-methylicosanoyloxy)propyl] 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]+	1031.9940	350.6
[M+Na]+	1053.9759	353.5
[M-H]-	1029.9794	333.3
[M+NH4]+	1049.0205	362.5
[M+K]+	1069.9499	369.0
[M+H-H2O]+	1013.9840	351.8
[M+HCOO]-	1075.9849	334.3
[M+CH3COO]-	1090.0006	343.1
[M+Na-2H]-	1051.9614	326.5
[M]+	1030.9862	355.4
[M]-	1030.9872	355.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1031.9940

350.6

[M+Na]+

1053.9759

353.5

[M-H]-

1029.9794

333.3

[M+NH4]+

1049.0205

362.5

[M+K]+

1069.9499

369.0

[M+H-H2O]+

1013.9840

351.8

[M+HCOO]-

1075.9849

334.3

[M+CH3COO]-

1090.0006

343.1

[M+Na-2H]-

1051.9614

326.5

[M]+

1030.9862

355.4

[M]-

1030.9872

355.4

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

Tg(a-21:0/i-18:0/a-25:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe