CID 44225504

Chembl559887

Structural Information

Molecular Formula
C28H25Cl2N3O2
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H](N[C@]23C4=CC=CC=C4NC3=O)C5=CC=CC=C5)C6=C(C=C(C=C6)Cl)Cl
InChI
InChI=1S/C28H25Cl2N3O2/c1-33-14-13-23(34)27(16-33)24(19-12-11-18(29)15-21(19)30)25(17-7-3-2-4-8-17)32-28(27)20-9-5-6-10-22(20)31-26(28)35/h2-12,15,24-25,32H,13-14,16H2,1H3,(H,31,35)/t24-,25-,27+,28-/m0/s1
InChIKey
AWMCSQCMZBVAOG-KWNVVKLJSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

505.1324 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.13968 224.0
[M+Na]+ 528.12162 233.5
[M-H]- 504.12512 231.7
[M+NH4]+ 523.16622 235.3
[M+K]+ 544.09556 222.3
[M+H-H2O]+ 488.12966 212.0
[M+HCOO]- 550.13060 224.2
[M+CH3COO]- 564.14625 229.8
[M+Na-2H]- 526.10707 217.6
[M]+ 505.13185 220.1
[M]- 505.13295 220.1
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.