PubChemLite - Tg(a-21:0/10:0/i-14:0)[rac] (C48H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)C

InChI

InChI=1S/C48H92O6/c1-6-8-9-10-21-30-35-40-48(51)54-45(42-53-47(50)39-34-29-25-20-19-22-26-31-36-43(3)4)41-52-46(49)38-33-28-24-18-16-14-12-11-13-15-17-23-27-32-37-44(5)7-2/h43-45H,6-42H2,1-5H3/t44?,45-/m0/s1

InChIKey

ZUVNUFQELMMLEK-AXFIPLKASA-N

Compound name

[(2S)-2-decanoyloxy-3-(12-methyltridecanoyloxy)propyl] 18-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]+	765.69668	296.1
[M+Na]+	787.67862	301.3
[M-H]-	763.68212	284.0
[M+NH4]+	782.72322	306.2
[M+K]+	803.65256	308.7
[M+H-H2O]+	747.68666	298.2
[M+HCOO]-	809.68760	288.8
[M+CH3COO]-	823.70325	297.5
[M+Na-2H]-	785.66407	277.7
[M]+	764.68885	298.0
[M]-	764.68995	298.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.69668

296.1

[M+Na]+

787.67862

301.3

[M-H]-

763.68212

284.0

[M+NH4]+

782.72322

306.2

[M+K]+

803.65256

308.7

[M+H-H2O]+

747.68666

298.2

[M+HCOO]-

809.68760

288.8

[M+CH3COO]-

823.70325

297.5

[M+Na-2H]-

785.66407

277.7

[M]+

764.68885

298.0

[M]-

764.68995

298.0

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

Tg(a-21:0/10:0/i-14:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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