CID 5276677

Chembl361534

Structural Information

Molecular Formula
C43H41Cl2N7O2
SMILES
C1CN(CCN1CCCCCN2C(=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/C43H41Cl2N7O2/c44-30-12-16-32(17-13-30)47-38-28-39-41(52(33-18-14-31(45)15-19-33)40-11-5-4-10-36(40)48-39)29-37(38)46-20-23-50-26-24-49(25-27-50)21-6-1-7-22-51-42(53)34-8-2-3-9-35(34)43(51)54/h2-5,8-19,28-29,47H,1,6-7,20-27H2
InChIKey
IJUQADKDKJULIF-UHFFFAOYSA-N
Compound name
2-[5-[4-[2-[[3-(4-chloroanilino)-10-(4-chlorophenyl)phenazin-2-ylidene]amino]ethyl]piperazin-1-yl]pentyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

757.2699 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.27718 277.6
[M+Na]+ 780.25912 281.5
[M-H]- 756.26262 286.2
[M+NH4]+ 775.30372 271.4
[M+K]+ 796.23306 269.9
[M+H-H2O]+ 740.26716 257.3
[M+HCOO]- 802.26810 276.1
[M+CH3COO]- 816.28375 277.0
[M+Na-2H]- 778.24457 272.5
[M]+ 757.26935 279.5
[M]- 757.27045 279.5
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.