CID 44569191

Chembl510906

Structural Information

Molecular Formula
C43H35N3O2
SMILES
CN1C/C(=C\C2=CC=CC3=CC=CC=C32)/C(=O)[C@]4(C1)[C@H]([C@@H](N[C@]45C6=CC=CC=C6NC5=O)C7=CC=CC=C7)C8=CC=CC9=CC=CC=C98
InChI
InChI=1S/C43H35N3O2/c1-46-26-32(25-31-19-11-17-28-13-5-7-20-33(28)31)40(47)42(27-46)38(35-22-12-18-29-14-6-8-21-34(29)35)39(30-15-3-2-4-16-30)45-43(42)36-23-9-10-24-37(36)44-41(43)48/h2-25,38-39,45H,26-27H2,1H3,(H,44,48)/b32-25+/t38-,39-,42-,43-/m0/s1
InChIKey
TVEPVCZMOPSVAH-IISLOYKTSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.27295 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.28023 255.0
[M+Na]+ 648.26217 261.4
[M-H]- 624.26567 266.8
[M+NH4]+ 643.30677 259.8
[M+K]+ 664.23611 248.3
[M+H-H2O]+ 608.27021 236.7
[M+HCOO]- 670.27115 260.2
[M+CH3COO]- 684.28680 257.4
[M+Na-2H]- 646.24762 248.1
[M]+ 625.27240 246.7
[M]- 625.27350 246.7
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.