PubChemLite - Tracylglycerol(22:0/20:1/18:0) (C63H122O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C63H122O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h26,29,61H,4-25,27-28,30-60H2,1-3H3/b29-26-/t61-/m1/s1

InChIKey

XFSRNVJYWCLUGE-SFTFLQKMSA-N

Compound name

[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropyl] 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]+	959.93648	340.3
[M+Na]+	981.91842	342.1
[M-H]-	957.92192	317.4
[M+NH4]+	976.96302	344.8
[M+K]+	997.89236	354.1
[M+H-H2O]+	941.92646	339.1
[M+HCOO]-	1003.9274	334.9
[M+CH3COO]-	1017.9431	331.5
[M+Na-2H]-	979.90387	314.9
[M]+	958.92865	342.4
[M]-	958.92975	342.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.93648

340.3

[M+Na]+

981.91842

342.1

[M-H]-

957.92192

317.4

[M+NH4]+

976.96302

344.8

[M+K]+

997.89236

354.1

[M+H-H2O]+

941.92646

339.1

[M+HCOO]-

1003.9274

334.9

[M+CH3COO]-

1017.9431

331.5

[M+Na-2H]-

979.90387

314.9

[M]+

958.92865

342.4

[M]-

958.92975

342.4

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

Tracylglycerol(22:0/20:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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