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]+ 300.15941 170.0
[M+Na]+ 322.14135 177.4
[M-H]- 298.14485 173.2
[M+NH4]+ 317.18595 188.0
[M+K]+ 338.11529 172.6
[M+H-H2O]+ 282.14939 161.4
[M+HCOO]- 344.15033 181.9
[M+CH3COO]- 358.16598 179.9
[M+Na-2H]- 320.12680 174.3
[M]+ 299.15158 167.6
[M]- 299.15268 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.