CID 374512

Nsc652263

Structural Information

Molecular Formula
C30H34N2O4
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC(=C(C=C6)OC)OC
InChI
InChI=1S/C30H34N2O4/c1-30(2,3)16-10-12-18-20(14-16)25-26(27-24(18)19-8-6-7-9-21(19)31-27)29(34)32(28(25)33)17-11-13-22(35-4)23(15-17)36-5/h6-9,11,13,15-16,18,20,25-26,31H,10,12,14H2,1-5H3
InChIKey
FDTNJDHPYUBKIS-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(3,4-dimethoxyphenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.25186 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.25914 225.0
[M+Na]+ 509.24108 232.1
[M-H]- 485.24458 231.3
[M+NH4]+ 504.28568 236.7
[M+K]+ 525.21502 225.0
[M+H-H2O]+ 469.24912 216.5
[M+HCOO]- 531.25006 232.7
[M+CH3COO]- 545.26571 231.5
[M+Na-2H]- 507.22653 220.4
[M]+ 486.25131 226.2
[M]- 486.25241 226.2
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.