CID 56773907

Compound np-018129

Structural Information

Molecular Formula
C16H28O6
SMILES
CCCC(CC1CC(/C=C/C(C(C(C(=O)O1)(C)C)O)O)O)O
InChI
InChI=1S/C16H28O6/c1-4-5-10(17)8-12-9-11(18)6-7-13(19)14(20)16(2,3)15(21)22-12/h6-7,10-14,17-20H,4-5,8-9H2,1-3H3/b7-6+
InChIKey
SGGHIPLOACRCAZ-VOTSOKGWSA-N
Compound name
(5E)-4,7,8-trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1886 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.195876 173.4
[M+Na]+ 339.177818 178.7
[M-H]- 315.181324 169.7
[M+NH4]+ 334.222423 184.0
[M+K]+ 355.151758 177.8
[M+H-H2O]+ 299.185860 172.4
[M+HCOO]- 361.186801 184.3
[M+CH3COO]- 375.202451 196.3
[M+Na-2H]- 337.163266 171.2
[M]+ 316.18805142 170.2
[M]- 316.18914858 170.2
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.