CID 44569186

Chembl504377

Structural Information

Molecular Formula
C35H29Cl2N3O2
SMILES
CN1C/C(=C\C2=CC=C(C=C2)Cl)/C(=O)[C@]3(C1)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C35H29Cl2N3O2/c1-40-20-25(19-22-11-15-26(36)16-12-22)32(41)34(21-40)30(23-13-17-27(37)18-14-23)31(24-7-3-2-4-8-24)39-35(34)28-9-5-6-10-29(28)38-33(35)42/h2-19,30-31,39H,20-21H2,1H3,(H,38,42)/b25-19+/t30-,31-,34-,35-/m0/s1
InChIKey
HSWGATQDTOHOPE-JPAHBIMWSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.1637 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.17098 247.8
[M+Na]+ 616.15292 256.3
[M-H]- 592.15642 257.8
[M+NH4]+ 611.19752 254.8
[M+K]+ 632.12686 243.8
[M+H-H2O]+ 576.16096 233.1
[M+HCOO]- 638.16190 246.8
[M+CH3COO]- 652.17755 251.6
[M+Na-2H]- 614.13837 238.8
[M]+ 593.16315 243.3
[M]- 593.16425 243.3
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.