CID 25203533

7-deoxyloganetate

Structural Information

Molecular Formula
C10H14O4
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O
InChI
InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/t5-,6+,8+,10+/m0/s1
InChIKey
DKGYTSKPMLWLEI-FIZOKRMRSA-N
Compound name
(1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

198.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 141.1
[M+Na]+ 221.078418 148.1
[M-H]- 197.081924 143.6
[M+NH4]+ 216.123023 160.8
[M+K]+ 237.052358 147.0
[M+H-H2O]+ 181.086460 137.0
[M+HCOO]- 243.087401 157.6
[M+CH3COO]- 257.103051 179.6
[M+Na-2H]- 219.063866 143.6
[M]+ 198.08865142 139.1
[M]- 198.08974858 139.1
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