CID 1077306

371130-06-2

Structural Information

Molecular Formula
C21H18N4O3
SMILES
COC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCC4=CC=CC=C4
InChI
InChI=1S/C21H18N4O3/c1-28-21(27)15-13-16-19(23-17-9-5-6-11-24(17)20(16)26)25(18(15)22)12-10-14-7-3-2-4-8-14/h2-9,11,13,22H,10,12H2,1H3
InChIKey
FEJVXZFZIBZSMW-UHFFFAOYSA-N
Compound name
methyl 6-imino-2-oxo-7-(2-phenylethyl)-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

374.13788 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14516 188.0
[M+Na]+ 397.12710 205.5
[M+NH4]+ 392.17170 194.3
[M+K]+ 413.10104 197.0
[M-H]- 373.13060 192.2
[M+Na-2H]- 395.11255 196.5
[M]+ 374.13733 191.7
[M]- 374.13843 191.7
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.