CID 500896

(10bs,3as)-7-hydroxy-10b,3a-dimethyl-1,2,3,5,7,8,10b,10c,3a,6a-decahydro-5,8-dioxaacephenanthrylene-4,9-dione

Structural Information

Molecular Formula
C16H18O5
SMILES
C[C@]12CCC[C@]3([C@@H]1C(=CC4C2=CC(=O)OC4O)OC3=O)C
InChI
InChI=1S/C16H18O5/c1-15-4-3-5-16(2)12(15)10(20-14(16)19)6-8-9(15)7-11(17)21-13(8)18/h6-8,12-13,18H,3-5H2,1-2H3/t8?,12-,13?,15-,16+/m1/s1
InChIKey
SSTYEIDXGWSMGC-AGOVYIHMSA-N
Compound name
(1S,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,8-diene-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.11542 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 161.0
[M+Na]+ 313.10464 169.9
[M-H]- 289.10814 166.3
[M+NH4]+ 308.14924 182.5
[M+K]+ 329.07858 168.2
[M+H-H2O]+ 273.11268 156.2
[M+HCOO]- 335.11362 172.2
[M+CH3COO]- 349.12927 172.7
[M+Na-2H]- 311.09009 166.9
[M]+ 290.11487 161.7
[M]- 290.11597 161.7
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.