PubChemLite - Tg(19:0/i-16:0/22:0) (C60H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-36-40-44-48-52-59(62)65-55-57(66-60(63)53-49-45-41-37-33-32-34-38-42-46-50-56(3)4)54-64-58(61)51-47-43-39-35-30-28-26-22-20-18-16-14-12-10-8-6-2/h56-57H,5-55H2,1-4H3/t57-/m1/s1

InChIKey

HQRJWNFXKICPJV-ODEQYEIHSA-N

Compound name

[(2R)-2-(14-methylpentadecanoyloxy)-3-nonadecanoyloxypropyl] docosanoate

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]+	933.88448	333.2
[M+Na]+	955.86642	336.0
[M-H]-	931.86992	315.1
[M+NH4]+	950.91102	341.7
[M+K]+	971.84036	347.7
[M+H-H2O]+	915.87446	333.6
[M+HCOO]-	977.87540	323.9
[M+CH3COO]-	991.89105	326.4
[M+Na-2H]-	953.85187	309.7
[M]+	932.87665	336.0
[M]-	932.87775	336.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.88448

333.2

[M+Na]+

955.86642

336.0

[M-H]-

931.86992

315.1

[M+NH4]+

950.91102

341.7

[M+K]+

971.84036

347.7

[M+H-H2O]+

915.87446

333.6

[M+HCOO]-

977.87540

323.9

[M+CH3COO]-

991.89105

326.4

[M+Na-2H]-

953.85187

309.7

[M]+

932.87665

336.0

[M]-

932.87775

336.0

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

Tg(19:0/i-16:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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