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
2
Annotation Hits

7
References

41
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

literature stripe

Patent stripe

patents stripe