PubChemLite - Tracylglycerol(14:1/24:0/24:1) (C65H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,24,26,62H,4-14,16-17,19-23,25,27-61H2,1-3H3/b18-15-,26-24-/t62-/m0/s1

InChIKey

BIVFKPQDRWUAAR-FDAHEKDHSA-N

Compound name

[(2R)-1-[(Z)-tetracos-15-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate

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]+	999.93141	343.6
[M+Na]+	1021.9133	346.2
[M-H]-	997.91685	323.8
[M+NH4]+	1016.9580	351.0
[M+K]+	1037.8873	358.6
[M+H-H2O]+	981.92139	343.1
[M+HCOO]-	1043.9223	336.7
[M+CH3COO]-	1057.9380	335.9
[M+Na-2H]-	1019.8988	318.8
[M]+	998.92358	346.4
[M]-	998.92468	346.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

999.93141

343.6

[M+Na]+

1021.9133

346.2

[M-H]-

997.91685

323.8

[M+NH4]+

1016.9580

351.0

[M+K]+

1037.8873

358.6

[M+H-H2O]+

981.92139

343.1

[M+HCOO]-

1043.9223

336.7

[M+CH3COO]-

1057.9380

335.9

[M+Na-2H]-

1019.8988

318.8

[M]+

998.92358

346.4

[M]-

998.92468

346.4

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

Tracylglycerol(14:1/24:0/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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