CID 4056915

354796-56-8

Structural Information

Molecular Formula
C27H28N4O6
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)C1)C
InChI
InChI=1S/C27H28N4O6/c1-27(2)12-19-24(20(32)13-27)23(15-9-21(35-3)25(37-5)22(10-15)36-4)18(14-28)26(29)30(19)16-7-6-8-17(11-16)31(33)34/h6-11,23H,12-13,29H2,1-5H3
InChIKey
REPLSRFOFPLGDD-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2009 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.20818 228.2
[M+Na]+ 527.19012 236.4
[M-H]- 503.19362 234.4
[M+NH4]+ 522.23472 233.7
[M+K]+ 543.16406 226.1
[M+H-H2O]+ 487.19816 215.1
[M+HCOO]- 549.19910 241.1
[M+CH3COO]- 563.21475 250.2
[M+Na-2H]- 525.17557 227.3
[M]+ 504.20035 223.9
[M]- 504.20145 223.9
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.