CID 10979463

Einecs 209-888-6

Structural Information

Molecular Formula
C18H21NO3
SMILES
CN1CC[C@]23CC(=O)C=C[C@@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O
InChI
InChI=1S/C18H21NO3/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,7-10H2,1-2H3/t13-,14-,18+/m1/s1
InChIKey
SLJDAVMWFVYEFI-LBTNJELSSA-N
Compound name
(1S,9R,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 170.0
[M+Na]+ 322.141348 177.4
[M-H]- 298.144854 173.2
[M+NH4]+ 317.185953 188.0
[M+K]+ 338.115288 172.6
[M+H-H2O]+ 282.149390 161.4
[M+HCOO]- 344.150331 181.9
[M+CH3COO]- 358.165981 179.9
[M+Na-2H]- 320.126796 174.3
[M]+ 299.15158142 167.6
[M]- 299.15267858 167.6
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.