CID 44225742

Chembl551544

Structural Information

Molecular Formula
C24H27N3O3
SMILES
CN1CCC(=O)[C@]2(C1)[C@H](CN([C@]23C4=CC=CC=C4NC3=O)C)C5=CC=C(C=C5)OC
InChI
InChI=1S/C24H27N3O3/c1-26-13-12-21(28)23(15-26)19(16-8-10-17(30-3)11-9-16)14-27(2)24(23)18-6-4-5-7-20(18)25-22(24)29/h4-11,19H,12-15H2,1-3H3,(H,25,29)/t19-,23+,24+/m1/s1
InChIKey
SDBUNZYEHWOPQJ-YGOYIFOWSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

405.20523 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.21251 201.3
[M+Na]+ 428.19445 209.7
[M-H]- 404.19795 208.2
[M+NH4]+ 423.23905 216.4
[M+K]+ 444.16839 202.6
[M+H-H2O]+ 388.20249 191.0
[M+HCOO]- 450.20343 212.8
[M+CH3COO]- 464.21908 209.5
[M+Na-2H]- 426.17990 197.9
[M]+ 405.20468 197.6
[M]- 405.20578 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.