CID 161937

Capsidiol

Structural Information

Molecular Formula
C15H24O2
SMILES
C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O
InChI
InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1
InChIKey
BXXSHQYDJWZXPB-OKNSCYNVSA-N
Compound name
(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

44
References

221
Patents

236.17763 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.18491 156.0
[M+Na]+ 259.16685 162.0
[M-H]- 235.17035 157.3
[M+NH4]+ 254.21145 176.1
[M+K]+ 275.14079 158.3
[M+H-H2O]+ 219.17489 151.7
[M+HCOO]- 281.17583 169.1
[M+CH3COO]- 295.19148 191.6
[M+Na-2H]- 257.15230 156.7
[M]+ 236.17708 150.8
[M]- 236.17818 150.8
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