CID 390910

Nsc689131

Structural Information

Molecular Formula
C31H28N2O3
SMILES
COC1=CC=C(C=C1)N2C(=O)C3C4CC(CCC4C5=C(C3C2=O)NC6=CC=CC=C65)C7=CC=CC=C7
InChI
InChI=1S/C31H28N2O3/c1-36-21-14-12-20(13-15-21)33-30(34)27-24-17-19(18-7-3-2-4-8-18)11-16-22(24)26-23-9-5-6-10-25(23)32-29(26)28(27)31(33)35/h2-10,12-15,19,22,24,27-28,32H,11,16-17H2,1H3
InChIKey
CIYQXMCNGXZKMO-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-9-phenyl-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

476.21 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.21728 216.4
[M+Na]+ 499.19922 223.3
[M-H]- 475.20272 225.5
[M+NH4]+ 494.24382 227.4
[M+K]+ 515.17316 214.1
[M+H-H2O]+ 459.20726 205.3
[M+HCOO]- 521.20820 226.5
[M+CH3COO]- 535.22385 223.1
[M+Na-2H]- 497.18467 211.9
[M]+ 476.20945 213.8
[M]- 476.21055 213.8
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.