CID 3047776

Moxazocine

Structural Information

Molecular Formula
C18H25NO2
SMILES
C[C@@]12CCN([C@@H]([C@@H]1OC)CC3=C2C=C(C=C3)O)CC4CC4
InChI
InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17+,18+/m1/s1
InChIKey
IOZWXJXXVLARQC-SQNIBIBYSA-N
Compound name
(1S,9R,13R)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

287.18854 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.19582 173.2
[M+Na]+ 310.17776 181.5
[M-H]- 286.18126 177.2
[M+NH4]+ 305.22236 186.8
[M+K]+ 326.15170 176.5
[M+H-H2O]+ 270.18580 165.6
[M+HCOO]- 332.18674 185.5
[M+CH3COO]- 346.20239 182.6
[M+Na-2H]- 308.16321 177.2
[M]+ 287.18799 174.2
[M]- 287.18909 174.2
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.