CID 391837

Nsc691425

Structural Information

Molecular Formula
C30H21ClN6O4
SMILES
CCOC(=O)N1C(=O)N=C2N1C=NC3=C2C(C4=C(O3)N(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C30H21ClN6O4/c1-2-40-30(39)37-29(38)33-26-24-22(18-13-15-20(31)16-14-18)23-25(19-9-5-3-6-10-19)34-36(21-11-7-4-8-12-21)28(23)41-27(24)32-17-35(26)37/h3-17,22H,2H2,1H3
InChIKey
DLJFFTTUXUQWQC-UHFFFAOYSA-N
Compound name
ethyl 16-(4-chlorophenyl)-4-oxo-12,14-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,7,11(15),13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1313 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.13858 233.6
[M+Na]+ 587.12052 244.9
[M-H]- 563.12402 243.5
[M+NH4]+ 582.16512 234.7
[M+K]+ 603.09446 237.2
[M+H-H2O]+ 547.12856 219.1
[M+HCOO]- 609.12950 240.5
[M+CH3COO]- 623.14515 239.8
[M+Na-2H]- 585.10597 231.1
[M]+ 564.13075 241.5
[M]- 564.13185 241.5
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.