CID 134716707

7-deoxyloganetol

Structural Information

Molecular Formula
C10H16O3
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2CO)O
InChI
InChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1
InChIKey
HNINLNSOSQUTPL-JZKKDOLYSA-N
Compound name
(1R,4aS,7S,7aR)-4-(hydroxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

184.10994 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 139.3
[M+Na]+ 207.099158 146.5
[M-H]- 183.102664 141.7
[M+NH4]+ 202.143763 159.9
[M+K]+ 223.073098 144.9
[M+H-H2O]+ 167.107200 135.1
[M+HCOO]- 229.108141 156.5
[M+CH3COO]- 243.123791 177.3
[M+Na-2H]- 205.084606 142.8
[M]+ 184.10939142 137.2
[M]- 184.11048858 137.2
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