PubChemLite - Tracylglycerol(20:0/15:0/24:1) (C62H118O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,59H,4-24,26,28-58H2,1-3H3/b27-25-/t59-/m0/s1

InChIKey

NNOPSGMRHDPONU-UZFPNTDRSA-N

Compound name

[(2S)-3-icosanoyloxy-2-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]+	959.90008	337.4
[M+Na]+	981.88202	339.9
[M-H]-	957.88552	317.9
[M+NH4]+	976.92662	344.6
[M+K]+	997.85596	351.5
[M+H-H2O]+	941.89006	337.2
[M+HCOO]-	1003.8910	330.7
[M+CH3COO]-	1017.9067	329.8
[M+Na-2H]-	979.86747	313.1
[M]+	958.89225	340.0
[M]-	958.89335	340.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.90008

337.4

[M+Na]+

981.88202

339.9

[M-H]-

957.88552

317.9

[M+NH4]+

976.92662

344.6

[M+K]+

997.85596

351.5

[M+H-H2O]+

941.89006

337.2

[M+HCOO]-

1003.8910

330.7

[M+CH3COO]-

1017.9067

329.8

[M+Na-2H]-

979.86747

313.1

[M]+

958.89225

340.0

[M]-

958.89335

340.0

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

Tracylglycerol(20:0/15:0/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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