PubChemLite - 1,2-di-(9z-tetradecenoyl)-3-eicosanoyl-sn-glycerol (C51H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h14-15,17-18,48H,4-13,16,19-47H2,1-3H3/b17-14-,18-15-/t48-/m1/s1

InChIKey

MIFLTTTYYQVJLG-ZYHFKXEVSA-N

Compound name

[(2S)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propyl] icosanoate

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]+	803.71228	302.7
[M+Na]+	825.69422	307.5
[M-H]-	801.69772	287.9
[M+NH4]+	820.73882	310.1
[M+K]+	841.66816	314.2
[M+H-H2O]+	785.70226	303.4
[M+HCOO]-	847.70320	300.7
[M+CH3COO]-	861.71885	301.9
[M+Na-2H]-	823.67967	282.7
[M]+	802.70445	303.8
[M]-	802.70555	303.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.71228

302.7

[M+Na]+

825.69422

307.5

[M-H]-

801.69772

287.9

[M+NH4]+

820.73882

310.1

[M+K]+

841.66816

314.2

[M+H-H2O]+

785.70226

303.4

[M+HCOO]-

847.70320

300.7

[M+CH3COO]-

861.71885

301.9

[M+Na-2H]-

823.67967

282.7

[M]+

802.70445

303.8

[M]-

802.70555

303.8

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

1,2-di-(9z-tetradecenoyl)-3-eicosanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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