CID 3729147

371924-01-5

Structural Information

Molecular Formula
C23H21N5O2
SMILES
C=CCNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCC4=CC=CC=C4
InChI
InChI=1S/C23H21N5O2/c1-2-12-25-22(29)17-15-18-21(26-19-10-6-7-13-27(19)23(18)30)28(20(17)24)14-11-16-8-4-3-5-9-16/h2-10,13,15,24H,1,11-12,14H2,(H,25,29)
InChIKey
IICAGGNFZFDGBC-UHFFFAOYSA-N
Compound name
6-imino-2-oxo-7-(2-phenylethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

399.16953 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17681 195.9
[M+Na]+ 422.15875 212.2
[M+NH4]+ 417.20335 201.6
[M+K]+ 438.13269 203.0
[M-H]- 398.16225 200.4
[M+Na-2H]- 420.14420 203.9
[M]+ 399.16898 199.4
[M]- 399.17008 199.4
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.