CID 42608210

Lanugone a

Structural Information

Molecular Formula
C20H26O3
SMILES
C[C@]12CCCC(C1C=CC3=C2C(=O)C(C(C3=O)CC=C)O)(C)C
InChI
InChI=1S/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,13-14,17,22H,1,6-7,10-11H2,2-4H3/t13?,14?,17?,20-/m0/s1
InChIKey
CASURZYJSMDOEQ-CBTMWXCYSA-N
Compound name
(4bS)-3-hydroxy-4b,8,8-trimethyl-2-prop-2-enyl-2,3,5,6,7,8a-hexahydrophenanthrene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 172.4
[M+Na]+ 337.17742 180.5
[M-H]- 313.18092 175.9
[M+NH4]+ 332.22202 193.0
[M+K]+ 353.15136 175.1
[M+H-H2O]+ 297.18546 166.8
[M+HCOO]- 359.18640 184.9
[M+CH3COO]- 373.20205 209.2
[M+Na-2H]- 335.16287 174.3
[M]+ 314.18765 169.9
[M]- 314.18875 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe