CID 390914

Nsc689135

Structural Information

Molecular Formula
C31H27FN2O3
SMILES
COC1=CC=C(C=C1)N2C(=O)C3C4CC(CCC4C5=C(C3C2=O)NC6=C5C=C(C=C6)F)C7=CC=CC=C7
InChI
InChI=1S/C31H27FN2O3/c1-37-21-11-9-20(10-12-21)34-30(35)27-23-15-18(17-5-3-2-4-6-17)7-13-22(23)26-24-16-19(32)8-14-25(24)33-29(26)28(27)31(34)36/h2-6,8-12,14,16,18,22-23,27-28,33H,7,13,15H2,1H3
InChIKey
WNALTOKJDUZWSB-UHFFFAOYSA-N
Compound name
16-fluoro-4-(4-methoxyphenyl)-9-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.20056 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.20784 221.4
[M+Na]+ 517.18978 229.2
[M-H]- 493.19328 229.5
[M+NH4]+ 512.23438 231.8
[M+K]+ 533.16372 219.5
[M+H-H2O]+ 477.19782 209.5
[M+HCOO]- 539.19876 230.4
[M+CH3COO]- 553.21441 227.7
[M+Na-2H]- 515.17523 215.5
[M]+ 494.20001 218.4
[M]- 494.20111 218.4
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.