CID 485602

(4bs,8as)-4-hydroxy-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione

Structural Information

Molecular Formula
C20H26O4
SMILES
CC1=C(C(=O)C(=C2C1=CC(=O)[C@@H]3[C@@]2(CCCC3(C)C)C)O)CCO
InChI
InChI=1S/C20H26O4/c1-11-12(6-9-21)16(23)17(24)15-13(11)10-14(22)18-19(2,3)7-5-8-20(15,18)4/h10,18,21,24H,5-9H2,1-4H3/t18-,20+/m0/s1
InChIKey
HAYDAXBKYUCVMG-AZUAARDMSA-N
Compound name
(4bS,8aS)-4-hydroxy-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

330.1831 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 175.7
[M+Na]+ 353.17232 184.8
[M-H]- 329.17582 178.5
[M+NH4]+ 348.21692 195.4
[M+K]+ 369.14626 180.0
[M+H-H2O]+ 313.18036 170.5
[M+HCOO]- 375.18130 188.0
[M+CH3COO]- 389.19695 210.8
[M+Na-2H]- 351.15777 177.8
[M]+ 330.18255 175.6
[M]- 330.18365 175.6
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.