CID 1311835

Tcmdc-124570

Structural Information

Molecular Formula
C27H30N6O3
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCCN5CCOCC5
InChI
InChI=1S/C27H30N6O3/c1-19-6-5-11-33-24(19)30-25-22(27(33)35)18-21(26(34)29-10-13-31-14-16-36-17-15-31)23(28)32(25)12-9-20-7-3-2-4-8-20/h2-8,11,18,28H,9-10,12-17H2,1H3,(H,29,34)
InChIKey
SDINGFXVXNJCRR-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-(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

7
References

0
Patents

486.23795 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.24523 220.3
[M+Na]+ 509.22717 235.8
[M+NH4]+ 504.27177 225.0
[M+K]+ 525.20111 227.4
[M-H]- 485.23067 227.3
[M+Na-2H]- 507.21262 226.8
[M]+ 486.23740 224.4
[M]- 486.23850 224.4
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.