CID 5746388

74924-35-9

Structural Information

Molecular Formula
C19H25NO3
SMILES
CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1CC4=C3C(=C(C=C4)OC)OC
InChI
InChI=1S/C19H25NO3/c1-20-9-8-19-11-13(21)5-6-14(19)15(20)10-12-4-7-16(22-2)18(23-3)17(12)19/h4,7,14-15H,5-6,8-11H2,1-3H3/t14-,15+,19-/m0/s1
InChIKey
YXHAMVMGQAWTHT-KHYOSLBOSA-N
Compound name
(1S,9R,10R)-3,4-dimethoxy-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
1
Annotation Hits

0
References

1
Patents

315.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.190716 175.3
[M+Na]+ 338.172658 181.5
[M-H]- 314.176164 179.1
[M+NH4]+ 333.217263 193.1
[M+K]+ 354.146598 177.5
[M+H-H2O]+ 298.180700 166.0
[M+HCOO]- 360.181641 186.8
[M+CH3COO]- 374.197291 184.8
[M+Na-2H]- 336.158106 178.3
[M]+ 315.18289142 173.3
[M]- 315.18398858 173.3
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

patents stripe