PubChemLite - Tracylglycerol(15:0/22:0/24:1) (C64H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C64H122O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h25,27,61H,4-24,26,28-60H2,1-3H3/b27-25-/t61-/m0/s1

InChIKey

BPPYTAQHPUILHA-FDKLHTHVSA-N

Compound name

[(2S)-2-docosanoyloxy-3-pentadecanoyloxypropyl] (Z)-tetracos-15-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]+	987.93141	343.0
[M+Na]+	1009.9133	345.3
[M-H]-	985.91685	322.8
[M+NH4]+	1004.9580	350.2
[M+K]+	1025.8873	357.6
[M+H-H2O]+	969.92139	342.6
[M+HCOO]-	1031.9223	335.6
[M+CH3COO]-	1045.9380	334.4
[M+Na-2H]-	1007.8988	318.1
[M]+	986.92358	345.9
[M]-	986.92468	345.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

987.93141

343.0

[M+Na]+

1009.9133

345.3

[M-H]-

985.91685

322.8

[M+NH4]+

1004.9580

350.2

[M+K]+

1025.8873

357.6

[M+H-H2O]+

969.92139

342.6

[M+HCOO]-

1031.9223

335.6

[M+CH3COO]-

1045.9380

334.4

[M+Na-2H]-

1007.8988

318.1

[M]+

986.92358

345.9

[M]-

986.92468

345.9

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

Tracylglycerol(15:0/22:0/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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