CID 3151372

618078-31-2

Structural Information

Molecular Formula
C20H22N4O3
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)OC
InChI
InChI=1S/C20H22N4O3/c1-12-7-6-10-23-17(12)22-18-15(19(23)25)11-14(20(26)27-2)16(21)24(18)13-8-4-3-5-9-13/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3
InChIKey
QJTGKDIVEWZIMG-UHFFFAOYSA-N
Compound name
methyl 7-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1692 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17648 188.0
[M+Na]+ 389.15842 197.1
[M-H]- 365.16192 192.6
[M+NH4]+ 384.20302 197.9
[M+K]+ 405.13236 190.8
[M+H-H2O]+ 349.16646 176.6
[M+HCOO]- 411.16740 203.4
[M+CH3COO]- 425.18305 197.0
[M+Na-2H]- 387.14387 192.0
[M]+ 366.16865 188.1
[M]- 366.16975 188.1
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.