CID 54692371

Schembl4752889

Structural Information

Molecular Formula
C30H34FN3O5
SMILES
CC(C)CC1CN(C(=O)C2=C(C3=C(N12)CCN(C3=O)CC4=CC=C(C=C4)F)O)CC5=C(C=C(C=C5)OC)OC
InChI
InChI=1S/C30H34FN3O5/c1-18(2)13-22-17-33(16-20-7-10-23(38-3)14-25(20)39-4)30(37)27-28(35)26-24(34(22)27)11-12-32(29(26)36)15-19-5-8-21(31)9-6-19/h5-10,14,18,22,35H,11-13,15-17H2,1-4H3
InChIKey
KYFFEDHFIBQZMC-UHFFFAOYSA-N
Compound name
11-[(2,4-dimethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-8-hydroxy-13-(2-methylpropyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

535.2482 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.25548 236.0
[M+Na]+ 558.23742 242.2
[M-H]- 534.24092 240.6
[M+NH4]+ 553.28202 240.1
[M+K]+ 574.21136 235.5
[M+H-H2O]+ 518.24546 223.3
[M+HCOO]- 580.24640 243.2
[M+CH3COO]- 594.26205 252.7
[M+Na-2H]- 556.22287 227.9
[M]+ 535.24765 237.7
[M]- 535.24875 237.7
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.