CID 131802628

Dg(i-19:0/21:0/0:0)

Structural Information

Molecular Formula
C43H84O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-34-37-43(46)48-41(38-44)39-47-42(45)36-33-30-27-24-21-19-16-17-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1
InChIKey
FPLYKEAPHIDNOE-RWYGWLOXSA-N
Compound name
[(2S)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

680.6319 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.639176 279.5
[M+Na]+ 703.621118 283.3
[M-H]- 679.624624 264.2
[M+NH4]+ 698.665723 282.9
[M+K]+ 719.595058 288.3
[M+H-H2O]+ 663.629160 279.4
[M+HCOO]- 725.630101 276.2
[M+CH3COO]- 739.645751 280.7
[M+Na-2H]- 701.606566 260.7
[M]+ 680.63135142 279.1
[M]- 680.63244858 279.1
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.