CID 73588

Taxodione

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C
InChI
InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
InChIKey
FNNZMRSRVYUVQT-AZUAARDMSA-N
Compound name
(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

111
Patents

314.1882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 172.1
[M+Na]+ 337.17742 180.6
[M-H]- 313.18092 176.1
[M+NH4]+ 332.22202 192.9
[M+K]+ 353.15136 176.4
[M+H-H2O]+ 297.18546 166.7
[M+HCOO]- 359.18640 184.9
[M+CH3COO]- 373.20205 210.5
[M+Na-2H]- 335.16287 173.8
[M]+ 314.18765 171.1
[M]- 314.18875 171.1
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