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]+ 291.122696 161.0
[M+Na]+ 313.104638 169.9
[M-H]- 289.108144 166.3
[M+NH4]+ 308.149243 182.5
[M+K]+ 329.078578 168.2
[M+H-H2O]+ 273.112680 156.2
[M+HCOO]- 335.113621 172.2
[M+CH3COO]- 349.129271 172.7
[M+Na-2H]- 311.090086 166.9
[M]+ 290.11487142 161.7
[M]- 290.11596858 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.