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
3
Annotation Hits

0
References

61
Patents

287.18854 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.195816 173.2
[M+Na]+ 310.177758 181.5
[M-H]- 286.181264 177.2
[M+NH4]+ 305.222363 186.8
[M+K]+ 326.151698 176.5
[M+H-H2O]+ 270.185800 165.6
[M+HCOO]- 332.186741 185.5
[M+CH3COO]- 346.202391 182.6
[M+Na-2H]- 308.163206 177.2
[M]+ 287.18799142 174.2
[M]- 287.18908858 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

literature stripe

Patent stripe

patents stripe