PubChemLite - Dg(i-24:0/a-25:0/0:0) (C52H102O5)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C52H102O5/c1-5-49(4)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-52(55)57-50(46-53)47-56-51(54)44-40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42-48(2)3/h48-50,53H,5-47H2,1-4H3/t49?,50-/m0/s1

InChIKey

RPKPMFCXWKLGDH-GOOVXGPGSA-N

Compound name

[(2S)-1-hydroxy-3-(22-methyltricosanoyloxy)propan-2-yl] 22-methyltetracosanoate

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]+	807.77998	307.0
[M+Na]+	829.76192	309.9
[M-H]-	805.76542	290.0
[M+NH4]+	824.80652	312.0
[M+K]+	845.73586	319.1
[M+H-H2O]+	789.76996	306.7
[M+HCOO]-	851.77090	298.1
[M+CH3COO]-	865.78655	304.5
[M+Na-2H]-	827.74737	285.6
[M]+	806.77215	307.4
[M]-	806.77325	307.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.77998

307.0

[M+Na]+

829.76192

309.9

[M-H]-

805.76542

290.0

[M+NH4]+

824.80652

312.0

[M+K]+

845.73586

319.1

[M+H-H2O]+

789.76996

306.7

[M+HCOO]-

851.77090

298.1

[M+CH3COO]-

865.78655

304.5

[M+Na-2H]-

827.74737

285.6

[M]+

806.77215

307.4

[M]-

806.77325

307.4

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

Dg(i-24:0/a-25:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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