CID 460875

Methoxy-methyl-(3-methylbut-2-enyl)[?]one

Structural Information

Molecular Formula
C17H23N3O2
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C=CC(=C3NC2=O)OC
InChI
InChI=1S/C17H23N3O2/c1-11(2)7-8-19-10-13-5-6-14(22-4)15-16(13)20(9-12(19)3)17(21)18-15/h5-7,12H,8-10H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKey
ZMSZMWZRSMOLEJ-LBPRGKRZSA-N
Compound name
(11S)-5-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

301.17902 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.18630 172.4
[M+Na]+ 324.16824 181.5
[M-H]- 300.17174 174.3
[M+NH4]+ 319.21284 187.2
[M+K]+ 340.14218 179.8
[M+H-H2O]+ 284.17628 164.6
[M+HCOO]- 346.17722 187.4
[M+CH3COO]- 360.19287 206.5
[M+Na-2H]- 322.15369 173.8
[M]+ 301.17847 173.2
[M]- 301.17957 173.2
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

No patent data available for this compound.