CID 44569185

Chembl468047

Structural Information

Molecular Formula
C35H31N3O2
SMILES
CN1C/C(=C\C2=CC=CC=C2)/C(=O)[C@]3(C1)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C35H31N3O2/c1-38-22-27(21-24-13-5-2-6-14-24)32(39)34(23-38)30(25-15-7-3-8-16-25)31(26-17-9-4-10-18-26)37-35(34)28-19-11-12-20-29(28)36-33(35)40/h2-21,30-31,37H,22-23H2,1H3,(H,36,40)/b27-21+/t30-,31-,34-,35-/m0/s1
InChIKey
FQCDHZNFVPNLOR-LMWDGFSMSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.24164 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.24892 233.9
[M+Na]+ 548.23086 239.7
[M-H]- 524.23436 244.6
[M+NH4]+ 543.27546 241.6
[M+K]+ 564.20480 228.1
[M+H-H2O]+ 508.23890 219.0
[M+HCOO]- 570.23984 242.2
[M+CH3COO]- 584.25549 238.3
[M+Na-2H]- 546.21631 227.3
[M]+ 525.24109 224.3
[M]- 525.24219 224.3
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.