CID 90659211

7-deoxyloganetic aldehyde

Structural Information

Molecular Formula
C10H14O3
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O
InChI
InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1
InChIKey
VWIYAPDYXJYDDI-JZKKDOLYSA-N
Compound name
(1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

182.0943 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.10158 137.3
[M+Na]+ 205.08352 145.2
[M-H]- 181.08702 141.1
[M+NH4]+ 200.12812 158.6
[M+K]+ 221.05746 143.9
[M+H-H2O]+ 165.09156 133.0
[M+HCOO]- 227.09250 156.2
[M+CH3COO]- 241.10815 178.9
[M+Na-2H]- 203.06897 141.3
[M]+ 182.09375 136.3
[M]- 182.09485 136.3
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