CID 505846

Schembl4585839

Structural Information

Molecular Formula
C22H18ClN3O6
SMILES
CN(CCOC(=O)CCC(=O)O)C1=CC2=C(C=C1)C(=O)N3C4=C(C=C(C=C4)Cl)C(=O)C3=N2
InChI
InChI=1S/C22H18ClN3O6/c1-25(8-9-32-19(29)7-6-18(27)28)13-3-4-14-16(11-13)24-21-20(30)15-10-12(23)2-5-17(15)26(21)22(14)31/h2-5,10-11H,6-9H2,1H3,(H,27,28)
InChIKey
WIFHHQXJLZSVRG-UHFFFAOYSA-N
Compound name
4-[2-[(8-chloro-6,12-dioxoindolo[2,1-b]quinazolin-3-yl)-methylamino]ethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

455.0884 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09568 201.5
[M+Na]+ 478.07762 210.8
[M-H]- 454.08112 205.8
[M+NH4]+ 473.12222 212.8
[M+K]+ 494.05156 206.4
[M+H-H2O]+ 438.08566 193.5
[M+HCOO]- 500.08660 213.9
[M+CH3COO]- 514.10225 236.1
[M+Na-2H]- 476.06307 202.8
[M]+ 455.08785 211.7
[M]- 455.08895 211.7
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.