CID 11647229

(2r)-2-[(2s,5s)-2,5-dihydroxyicosyl]-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C25H46O4
SMILES
CCCCCCCCCCCCCCC[C@@H](CC[C@@H](C[C@H]1CC=CC(=O)O1)O)O
InChI
InChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22(26)19-20-23(27)21-24-17-15-18-25(28)29-24/h15,18,22-24,26-27H,2-14,16-17,19-21H2,1H3/t22-,23-,24+/m0/s1
InChIKey
KJKZEZZMZCNVEM-KMDXXIMOSA-N
Compound name
(2R)-2-[(2S,5S)-2,5-dihydroxyicosyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.3396 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.34688 212.8
[M+Na]+ 433.32882 210.9
[M-H]- 409.33232 210.7
[M+NH4]+ 428.37342 220.3
[M+K]+ 449.30276 207.2
[M+H-H2O]+ 393.33686 204.3
[M+HCOO]- 455.33780 224.1
[M+CH3COO]- 469.35345 224.8
[M+Na-2H]- 431.31427 207.3
[M]+ 410.33905 216.6
[M]- 410.34015 216.6
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.