CID 10262598

7-deoxyloganetin

Structural Information

Molecular Formula
C11H16O4
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O
InChI
InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1
InChIKey
GGFAHFSRIITJIJ-NONSRLQASA-N
Compound name
methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

212.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.11214 145.3
[M+Na]+ 235.09408 152.4
[M-H]- 211.09758 149.0
[M+NH4]+ 230.13868 165.3
[M+K]+ 251.06802 152.0
[M+H-H2O]+ 195.10212 140.8
[M+HCOO]- 257.10306 163.1
[M+CH3COO]- 271.11871 184.4
[M+Na-2H]- 233.07953 147.7
[M]+ 212.10431 145.5
[M]- 212.10541 145.5
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