CID 131802625

Dg(i-19:0/20:0/0:0)

Structural Information

Molecular Formula
C42H82O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C42H82O5/c1-4-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-33-36-42(45)47-40(37-43)38-46-41(44)35-32-29-26-23-20-18-15-16-19-22-25-28-31-34-39(2)3/h39-40,43H,4-38H2,1-3H3/t40-/m0/s1
InChIKey
OQADXBNADCLFBH-FAIXQHPJSA-N
Compound name
[(2S)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

666.6162 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.62348 276.2
[M+Na]+ 689.60542 280.2
[M-H]- 665.60892 261.3
[M+NH4]+ 684.65002 279.6
[M+K]+ 705.57936 284.7
[M+H-H2O]+ 649.61346 276.2
[M+HCOO]- 711.61440 273.3
[M+CH3COO]- 725.63005 278.0
[M+Na-2H]- 687.59087 257.9
[M]+ 666.61565 275.8
[M]- 666.61675 275.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.