PubChemLite - Dg(i-24:0/0:0/a-15:0) (C42H82O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H82O5/c1-5-39(4)33-29-25-21-18-19-23-27-31-35-42(45)47-37-40(43)36-46-41(44)34-30-26-22-17-15-13-11-9-7-6-8-10-12-14-16-20-24-28-32-38(2)3/h38-40,43H,5-37H2,1-4H3/t39?,40-/m1/s1

InChIKey

XTIDGIBPXDLCCD-DHPKCYQYSA-N

Compound name

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)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]+	667.62348	275.4
[M+Na]+	689.60542	279.9
[M-H]-	665.60892	262.0
[M+NH4]+	684.65002	280.4
[M+K]+	705.57936	285.0
[M+H-H2O]+	649.61346	276.0
[M+HCOO]-	711.61440	270.1
[M+CH3COO]-	725.63005	278.7
[M+Na-2H]-	687.59087	257.8
[M]+	666.61565	275.2
[M]-	666.61675	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.62348

275.4

[M+Na]+

689.60542

279.9

[M-H]-

665.60892

262.0

[M+NH4]+

684.65002

280.4

[M+K]+

705.57936

285.0

[M+H-H2O]+

649.61346

276.0

[M+HCOO]-

711.61440

270.1

[M+CH3COO]-

725.63005

278.7

[M+Na-2H]-

687.59087

257.8

[M]+

666.61565

275.2

[M]-

666.61675

275.2

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

Dg(i-24:0/0:0/a-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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