PubChemLite - Tg(21:0/14:0/22:0) (C60H116O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3/t57-/m0/s1

InChIKey

HDYIMSOPFOLFKG-SMWREMLRSA-N

Compound name

[(2S)-3-henicosanoyloxy-2-tetradecanoyloxypropyl] 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	334.0
[M+Na]+	955.86642	336.2
[M-H]-	931.86992	314.4
[M+NH4]+	950.91102	340.8
[M+K]+	971.84036	347.5
[M+H-H2O]+	915.87446	333.8
[M+HCOO]-	977.87540	327.1
[M+CH3COO]-	991.89105	326.0
[M+Na-2H]-	953.85187	309.8
[M]+	932.87665	336.5
[M]-	932.87775	336.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.88448

334.0

[M+Na]+

955.86642

336.2

[M-H]-

931.86992

314.4

[M+NH4]+

950.91102

340.8

[M+K]+

971.84036

347.5

[M+H-H2O]+

915.87446

333.8

[M+HCOO]-

977.87540

327.1

[M+CH3COO]-

991.89105

326.0

[M+Na-2H]-

953.85187

309.8

[M]+

932.87665

336.5

[M]-

932.87775

336.5

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

Tg(21:0/14:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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