CID 54692370

Schembl4750895

Structural Information

Molecular Formula
C27H28FN3O5
SMILES
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/C27H28FN3O5/c1-16-13-30(15-18-6-9-20(35-2)12-22(18)36-3)27(34)24-25(32)23-21(31(16)24)10-11-29(26(23)33)14-17-4-7-19(28)8-5-17/h4-9,12,16,32H,10-11,13-15H2,1-3H3
InChIKey
QXSNUMLCWJXUPA-UHFFFAOYSA-N
Compound name
11-[(2,4-dimethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-8-hydroxy-13-methyl-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

493.2013 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.20858 224.1
[M+Na]+ 516.19052 232.1
[M-H]- 492.19402 229.2
[M+NH4]+ 511.23512 230.1
[M+K]+ 532.16446 225.3
[M+H-H2O]+ 476.19856 211.5
[M+HCOO]- 538.19950 233.4
[M+CH3COO]- 552.21515 230.2
[M+Na-2H]- 514.17597 218.4
[M]+ 493.20075 225.4
[M]- 493.20185 225.4
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.