PubChemLite - Dg(i-24:0/i-24:0/0:0) (C51H100O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C51H100O5/c1-47(2)41-37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-43-50(53)55-46-49(45-52)56-51(54)44-40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42-48(3)4/h47-49,52H,5-46H2,1-4H3/t49-/m0/s1

InChIKey

UQYCSWZEZGGRFM-GGCSAXROSA-N

Compound name

[(2S)-3-hydroxy-2-(22-methyltricosanoyloxy)propyl] 22-methyltricosanoate

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]+	793.76438	304.0
[M+Na]+	815.74632	307.0
[M-H]-	791.74982	287.3
[M+NH4]+	810.79092	309.0
[M+K]+	831.72026	315.8
[M+H-H2O]+	775.75436	303.8
[M+HCOO]-	837.75530	295.4
[M+CH3COO]-	851.77095	302.0
[M+Na-2H]-	813.73177	282.9
[M]+	792.75655	304.2
[M]-	792.75765	304.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.76438

304.0

[M+Na]+

815.74632

307.0

[M-H]-

791.74982

287.3

[M+NH4]+

810.79092

309.0

[M+K]+

831.72026

315.8

[M+H-H2O]+

775.75436

303.8

[M+HCOO]-

837.75530

295.4

[M+CH3COO]-

851.77095

302.0

[M+Na-2H]-

813.73177

282.9

[M]+

792.75655

304.2

[M]-

792.75765

304.2

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/i-24:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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