CID 10968536

Koninginin d

Structural Information

Molecular Formula
C16H26O5
SMILES
CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)O)O
InChI
InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKey
YSFPWLQJKYZZEG-ASEORRQLSA-N
Compound name
(2S,4R,8R)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.178 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.185276 171.0
[M+Na]+ 321.167218 174.8
[M-H]- 297.170724 170.9
[M+NH4]+ 316.211823 184.1
[M+K]+ 337.141158 172.5
[M+H-H2O]+ 281.175260 165.1
[M+HCOO]- 343.176201 181.9
[M+CH3COO]- 357.191851 199.6
[M+Na-2H]- 319.152666 170.6
[M]+ 298.17745142 169.1
[M]- 298.17854858 169.1
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

patents stripe