CID 1077464

Mls001221317

Structural Information

Molecular Formula
C27H30N6O3
SMILES
C1COCCN1CCCN2C3=C(C=C(C2=N)C(=O)NCCC4=CC=CC=C4)C(=O)N5C=CC=CC5=N3
InChI
InChI=1S/C27H30N6O3/c28-24-21(26(34)29-11-10-20-7-2-1-3-8-20)19-22-25(30-23-9-4-5-13-32(23)27(22)35)33(24)14-6-12-31-15-17-36-18-16-31/h1-5,7-9,13,19,28H,6,10-12,14-18H2,(H,29,34)
InChIKey
MYQMLIGHBQDVAW-UHFFFAOYSA-N
Compound name
6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(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

6
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 219.5
[M+Na]+ 509.22717 234.6
[M+NH4]+ 504.27177 224.1
[M+K]+ 525.20111 226.0
[M-H]- 485.23067 226.3
[M+Na-2H]- 507.21262 226.2
[M]+ 486.23740 223.4
[M]- 486.23850 223.4
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.