CID 1080352

1-phenethylamino-3h-naphtho[1,2,3-de]quinoline-2,7-dione

Structural Information

Molecular Formula
C24H18N2O2
SMILES
C1=CC=C(C=C1)CCNC2=C3C4=CC=CC=C4C(=O)C5=C3C(=CC=C5)NC2=O
InChI
InChI=1S/C24H18N2O2/c27-23-17-10-5-4-9-16(17)21-20-18(23)11-6-12-19(20)26-24(28)22(21)25-14-13-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,28)
InChIKey
XASCINRGTHLHGM-UHFFFAOYSA-N
Compound name
16-(2-phenylethylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

366.13684 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14412 185.9
[M+Na]+ 389.12606 194.1
[M-H]- 365.12956 191.7
[M+NH4]+ 384.17066 198.7
[M+K]+ 405.10000 185.8
[M+H-H2O]+ 349.13410 175.0
[M+HCOO]- 411.13504 202.9
[M+CH3COO]- 425.15069 195.1
[M+Na-2H]- 387.11151 193.6
[M]+ 366.13629 185.9
[M]- 366.13739 185.9
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

patents stripe