CID 3596601

609793-20-6

Structural Information

Molecular Formula
C28H25N5O2
SMILES
C1=CC=C(C=C1)CCNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCC5=CC=CC=C5
InChI
InChI=1S/C28H25N5O2/c29-25-22(27(34)30-16-14-20-9-3-1-4-10-20)19-23-26(31-24-13-7-8-17-32(24)28(23)35)33(25)18-15-21-11-5-2-6-12-21/h1-13,17,19,29H,14-16,18H2,(H,30,34)
InChIKey
WIYFOBPFBNWFQQ-UHFFFAOYSA-N
Compound name
6-imino-2-oxo-N,7-bis(2-phenylethyl)-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

2
References

0
Patents

463.20084 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.20812 214.4
[M+Na]+ 486.19006 232.3
[M+NH4]+ 481.23466 220.6
[M+K]+ 502.16400 221.6
[M-H]- 462.19356 221.8
[M+Na-2H]- 484.17551 224.9
[M]+ 463.20029 219.1
[M]- 463.20139 219.1
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.