CID 11647838

(2r)-2-[(2s,7s)-2,7-dihydroxydocosyl]-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C27H50O4
SMILES
CCCCCCCCCCCCCCC[C@@H](CCCC[C@@H](C[C@H]1CC=CC(=O)O1)O)O
InChI
InChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(28)19-15-16-20-25(29)23-26-21-17-22-27(30)31-26/h17,22,24-26,28-29H,2-16,18-21,23H2,1H3/t24-,25-,26+/m0/s1
InChIKey
OKTYILYISXCFGE-KKUQBAQOSA-N
Compound name
(2R)-2-[(2S,7S)-2,7-dihydroxydocosyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.3709 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.37818 221.5
[M+Na]+ 461.36012 218.7
[M-H]- 437.36362 218.9
[M+NH4]+ 456.40472 227.9
[M+K]+ 477.33406 214.6
[M+H-H2O]+ 421.36816 212.6
[M+HCOO]- 483.36910 232.1
[M+CH3COO]- 497.38475 230.7
[M+Na-2H]- 459.34557 215.0
[M]+ 438.37035 226.1
[M]- 438.37145 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.