CID 5355412

Dihydrothobainone

Structural Information

Molecular Formula
C18H23NO3
SMILES
CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O
InChI
InChI=1S/C18H23NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3,6,13-14,21H,4-5,7-10H2,1-2H3/t13-,14+,18-/m0/s1
InChIKey
CDGFTOARGCEWKI-IYOUNJFTSA-N
Compound name
(1S,9R,10R)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

58
Patents

301.1678 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 171.2
[M+Na]+ 324.15702 177.6
[M-H]- 300.16052 173.9
[M+NH4]+ 319.20162 189.0
[M+K]+ 340.13096 173.0
[M+H-H2O]+ 284.16506 162.6
[M+HCOO]- 346.16600 181.6
[M+CH3COO]- 360.18165 180.5
[M+Na-2H]- 322.14247 174.5
[M]+ 301.16725 167.3
[M]- 301.16835 167.3
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

No patent data available for this compound.