CID 460878

4,5,6,7-tetrahydro-5,8-dimethyl-6-(3-methyl-2-butenyl)imdazo[4,5,1-jk]pyrido[3,4-f][1,4]diazepin-2(1h)-one

Structural Information

Molecular Formula
C16H22N4O
SMILES
C[C@H]1CN2C3=C(CN1CC=C(C)C)C(=NC=C3NC2=O)C
InChI
InChI=1S/C16H22N4O/c1-10(2)5-6-19-9-13-12(4)17-7-14-15(13)20(8-11(19)3)16(21)18-14/h5,7,11H,6,8-9H2,1-4H3,(H,18,21)/t11-/m0/s1
InChIKey
WRJRQHASAIDUAY-NSHDSACASA-N
Compound name
(11S)-7,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.17935 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.18663 170.0
[M+Na]+ 309.16857 180.0
[M-H]- 285.17207 170.8
[M+NH4]+ 304.21317 184.2
[M+K]+ 325.14251 177.4
[M+H-H2O]+ 269.17661 161.1
[M+HCOO]- 331.17755 184.0
[M+CH3COO]- 345.19320 180.1
[M+Na-2H]- 307.15402 171.6
[M]+ 286.17880 169.7
[M]- 286.17990 169.7
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.