CID 3151351

510761-83-8

Structural Information

Molecular Formula
C27H30N6O3
SMILES
CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCCN5CCOCC5
InChI
InChI=1S/C27H30N6O3/c1-19(20-8-3-2-4-9-20)29-26(34)21-18-22-25(30-23-10-5-6-12-32(23)27(22)35)33(24(21)28)13-7-11-31-14-16-36-17-15-31/h2-6,8-10,12,18-19,28H,7,11,13-17H2,1H3,(H,29,34)
InChIKey
ZOALHSBJALBQRP-UHFFFAOYSA-N
Compound name
6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(1-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

0
References

0
Patents

486.23795 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.24523 219.4
[M+Na]+ 509.22717 224.3
[M-H]- 485.23067 225.0
[M+NH4]+ 504.27177 220.0
[M+K]+ 525.20111 217.5
[M+H-H2O]+ 469.23521 204.6
[M+HCOO]- 531.23615 231.0
[M+CH3COO]- 545.25180 224.3
[M+Na-2H]- 507.21262 223.2
[M]+ 486.23740 218.3
[M]- 486.23850 218.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.