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]+ 285.169656 165.6
[M+Na]+ 307.151598 171.8
[M-H]- 283.155104 164.4
[M+NH4]+ 302.196203 182.4
[M+K]+ 323.125538 168.6
[M+H-H2O]+ 267.159640 162.2
[M+HCOO]- 329.160581 175.4
[M+CH3COO]- 343.176231 194.7
[M+Na-2H]- 305.137046 167.6
[M]+ 284.16183142 162.0
[M]- 284.16292858 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

literature stripe

Patent stripe

No patent data available for this compound.