CID 125608

Hernandulcin

Structural Information

Molecular Formula
C15H24O2
SMILES
CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O
InChI
InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1
InChIKey
HYQNKKAJVPMBDR-HIFRSBDPSA-N
Compound name
(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

3606
Patents

236.17763 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.184906 157.3
[M+Na]+ 259.166848 162.4
[M-H]- 235.170354 158.9
[M+NH4]+ 254.211453 174.9
[M+K]+ 275.140788 159.4
[M+H-H2O]+ 219.174890 152.3
[M+HCOO]- 281.175831 173.8
[M+CH3COO]- 295.191481 192.7
[M+Na-2H]- 257.152296 158.2
[M]+ 236.17708142 155.8
[M]- 236.17817858 155.8
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