PubChemLite - Dg(i-22:0/a-25:0/0:0) (C50H98O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H98O5/c1-5-47(4)41-37-33-29-25-21-17-13-8-6-7-9-15-19-23-27-31-35-39-43-50(53)55-48(44-51)45-54-49(52)42-38-34-30-26-22-18-14-11-10-12-16-20-24-28-32-36-40-46(2)3/h46-48,51H,5-45H2,1-4H3/t47?,48-/m0/s1

InChIKey

ZOJLKJOGYBOWHP-HOMNMMCZSA-N

Compound name

[(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)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]+	779.74874	300.9
[M+Na]+	801.73068	304.1
[M-H]-	777.73418	284.6
[M+NH4]+	796.77528	305.9
[M+K]+	817.70462	312.5
[M+H-H2O]+	761.73872	300.8
[M+HCOO]-	823.73966	292.6
[M+CH3COO]-	837.75531	299.5
[M+Na-2H]-	799.71613	280.2
[M]+	778.74091	301.1
[M]-	778.74201	301.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.74874

300.9

[M+Na]+

801.73068

304.1

[M-H]-

777.73418

284.6

[M+NH4]+

796.77528

305.9

[M+K]+

817.70462

312.5

[M+H-H2O]+

761.73872

300.8

[M+HCOO]-

823.73966

292.6

[M+CH3COO]-

837.75531

299.5

[M+Na-2H]-

799.71613

280.2

[M]+

778.74091

301.1

[M]-

778.74201

301.1

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

Dg(i-22:0/a-25:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe