PubChemLite - Tracylglycerol(20:1/22:2/22:1) (C67H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-30,64H,4-16,18-19,21-24,31-63H2,1-3H3/b20-17-,28-25-,29-26-,30-27-/t64-/m0/s1

InChIKey

GBJPSVYNBGFLES-FCBJCCINSA-N

Compound name

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate

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]+	1023.9314	344.8
[M+Na]+	1045.9133	348.4
[M-H]-	1021.9169	326.0
[M+NH4]+	1040.9580	352.9
[M+K]+	1061.8873	360.6
[M+H-H2O]+	1005.9214	344.3
[M+HCOO]-	1067.9223	338.9
[M+CH3COO]-	1081.9380	338.7
[M+Na-2H]-	1043.8988	320.4
[M]+	1022.9236	347.6
[M]-	1022.9247	347.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1023.9314

344.8

[M+Na]+

1045.9133

348.4

[M-H]-

1021.9169

326.0

[M+NH4]+

1040.9580

352.9

[M+K]+

1061.8873

360.6

[M+H-H2O]+

1005.9214

344.3

[M+HCOO]-

1067.9223

338.9

[M+CH3COO]-

1081.9380

338.7

[M+Na-2H]-

1043.8988

320.4

[M]+

1022.9236

347.6

[M]-

1022.9247

347.6

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

Tracylglycerol(20:1/22:2/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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