CID 1077312

Tcmdc-125663

Structural Information

Molecular Formula
C27H24N6O2
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCC5=CN=CC=C5
InChI
InChI=1S/C27H24N6O2/c1-18-7-6-13-33-24(18)31-25-22(27(33)35)15-21(26(34)30-17-20-10-5-12-29-16-20)23(28)32(25)14-11-19-8-3-2-4-9-19/h2-10,12-13,15-16,28H,11,14,17H2,1H3,(H,30,34)
InChIKey
DGDJPNFRJHLNOU-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-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

3
References

0
Patents

464.19608 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.20336 214.3
[M+Na]+ 487.18530 232.6
[M+NH4]+ 482.22990 219.8
[M+K]+ 503.15924 222.6
[M-H]- 463.18880 221.1
[M+Na-2H]- 485.17075 224.4
[M]+ 464.19553 218.9
[M]- 464.19663 218.9
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.