CID 44225954

Chembl565041

Structural Information

Molecular Formula
C28H26ClN3O2
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H](N[C@]23C4=CC=CC=C4NC3=O)C5=CC=CC=C5)C6=CC=CC=C6Cl
InChI
InChI=1S/C28H26ClN3O2/c1-32-16-15-23(33)27(17-32)24(19-11-5-7-13-21(19)29)25(18-9-3-2-4-10-18)31-28(27)20-12-6-8-14-22(20)30-26(28)34/h2-14,24-25,31H,15-17H2,1H3,(H,30,34)/t24-,25-,27+,28-/m0/s1
InChIKey
YGAXYPSMWWKKIV-KWNVVKLJSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

471.17136 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.17864 218.3
[M+Na]+ 494.16058 226.8
[M-H]- 470.16408 226.6
[M+NH4]+ 489.20518 230.2
[M+K]+ 510.13452 215.9
[M+H-H2O]+ 454.16862 206.0
[M+HCOO]- 516.16956 223.5
[M+CH3COO]- 530.18521 224.6
[M+Na-2H]- 492.14603 213.2
[M]+ 471.17081 212.5
[M]- 471.17191 212.5
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.