CID 3009629

18-nor-4,15-dihydroxyabieta-8,11,13-trien-7-one

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)O
InChI
InChI=1S/C19H26O3/c1-17(2,21)12-6-7-14-13(10-12)15(20)11-16-18(14,3)8-5-9-19(16,4)22/h6-7,10,16,21-22H,5,8-9,11H2,1-4H3/t16-,18-,19-/m1/s1
InChIKey
SGCHZBKQDFNHSL-BHIYHBOVSA-N
Compound name
(1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

302.1882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 172.9
[M+Na]+ 325.17742 180.1
[M-H]- 301.18092 175.1
[M+NH4]+ 320.22202 193.1
[M+K]+ 341.15136 175.6
[M+H-H2O]+ 285.18546 167.8
[M+HCOO]- 347.18640 183.7
[M+CH3COO]- 361.20205 202.9
[M+Na-2H]- 323.16287 177.9
[M]+ 302.18765 169.9
[M]- 302.18875 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

literature stripe

Patent stripe

patents stripe