CID 5276675

Chembl362019

Structural Information

Molecular Formula
C41H37Cl2N7O2
SMILES
C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3C2=O)CCN=C4C=C5C(=NC6=CC=CC=C6N5C7=CC=C(C=C7)Cl)C=C4NC8=CC=C(C=C8)Cl
InChI
InChI=1S/C41H37Cl2N7O2/c42-28-10-14-30(15-11-28)45-36-26-37-39(50(31-16-12-29(43)13-17-31)38-9-4-3-8-34(38)46-37)27-35(36)44-18-21-48-24-22-47(23-25-48)19-5-20-49-40(51)32-6-1-2-7-33(32)41(49)52/h1-4,6-17,26-27,45H,5,18-25H2
InChIKey
ONPKQFLIPCRHOS-UHFFFAOYSA-N
Compound name
2-[3-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]propyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

729.2386 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.24588 270.9
[M+Na]+ 752.22782 275.7
[M-H]- 728.23132 279.9
[M+NH4]+ 747.27242 265.8
[M+K]+ 768.20176 264.4
[M+H-H2O]+ 712.23586 251.0
[M+HCOO]- 774.23680 270.0
[M+CH3COO]- 788.25245 271.1
[M+Na-2H]- 750.21327 266.6
[M]+ 729.23805 272.4
[M]- 729.23915 272.4
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

No patent data available for this compound.