CID 494915

Nsc636502

Structural Information

Molecular Formula
C36H23Cl2N3O4
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5C6C(C42C7C5C(=O)N(C7=O)C8=CC=C(C=C8)Cl)C(=O)N(C6=O)C9=CC=C(C=C9)Cl
InChI
InChI=1S/C36H23Cl2N3O4/c37-19-10-14-21(15-11-19)39-32(42)28-25-18-26-24-8-4-5-9-27(24)41(23-6-2-1-3-7-23)36(26,30(28)34(39)44)31-29(25)33(43)40(35(31)45)22-16-12-20(38)13-17-22/h1-18,25,28-31H
InChIKey
FMCKIWAHGNISGE-UHFFFAOYSA-N
Compound name
14,19-bis(4-chlorophenyl)-2-phenyl-2,14,19-triazahexacyclo[9.5.5.01,9.03,8.012,16.017,21]henicosa-3,5,7,9-tetraene-13,15,18,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.10657 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.11385 235.4
[M+Na]+ 654.09579 243.2
[M-H]- 630.09929 246.2
[M+NH4]+ 649.14039 245.6
[M+K]+ 670.06973 235.0
[M+H-H2O]+ 614.10383 221.6
[M+HCOO]- 676.10477 232.4
[M+CH3COO]- 690.12042 240.1
[M+Na-2H]- 652.08124 227.0
[M]+ 631.10602 241.3
[M]- 631.10712 241.3
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.