CID 168010360

11r,12-dihydroxystigolone

Structural Information

Molecular Formula
C15H24O5
SMILES
CC1=CC(=O)C[C@@]2([C@@H]1C[C@@H]([C@H]([C@H]2O)O)[C@](C)(CO)O)C
InChI
InChI=1S/C15H24O5/c1-8-4-9(17)6-14(2)10(8)5-11(12(18)13(14)19)15(3,20)7-16/h4,10-13,16,18-20H,5-7H2,1-3H3/t10-,11+,12-,13-,14-,15+/m1/s1
InChIKey
SABNXPXZUNKNJG-FVUFVHQMSA-N
Compound name
(4aR,6S,7R,8S,8aR)-6-[(2R)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.16238 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.16966 165.6
[M+Na]+ 307.15160 171.8
[M-H]- 283.15510 164.4
[M+NH4]+ 302.19620 182.4
[M+K]+ 323.12554 168.6
[M+H-H2O]+ 267.15964 162.2
[M+HCOO]- 329.16058 175.4
[M+CH3COO]- 343.17623 194.7
[M+Na-2H]- 305.13705 167.6
[M]+ 284.16183 162.0
[M]- 284.16293 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.