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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H98O5/c1-4-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-40-43-49(52)54-45-48(51)46-55-50(53)44-41-38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-39-42-47(3)5-2/h47-48,51H,4-46H2,1-3H3/t47?,48-/m0/s1

InChIKey

IICIEABYWHDAMU-HOMNMMCZSA-N

Compound name

[(2S)-3-docosanoyloxy-2-hydroxypropyl] 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	301.8
[M+Na]+	801.73068	304.5
[M-H]-	777.73418	283.9
[M+NH4]+	796.77528	305.2
[M+K]+	817.70462	312.3
[M+H-H2O]+	761.73872	301.0
[M+HCOO]-	823.73966	295.9
[M+CH3COO]-	837.75531	298.9
[M+Na-2H]-	799.71613	280.3
[M]+	778.74091	301.7
[M]-	778.74201	301.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.74874

301.8

[M+Na]+

801.73068

304.5

[M-H]-

777.73418

283.9

[M+NH4]+

796.77528

305.2

[M+K]+

817.70462

312.3

[M+H-H2O]+

761.73872

301.0

[M+HCOO]-

823.73966

295.9

[M+CH3COO]-

837.75531

298.9

[M+Na-2H]-

799.71613

280.3

[M]+

778.74091

301.7

[M]-

778.74201

301.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe