CID 495173

Nsc645322

Structural Information

Molecular Formula
C28H29FN2O2
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)F
InChI
InChI=1S/C28H29FN2O2/c1-28(2,3)15-8-13-18-20(14-15)23-24(25-22(18)19-6-4-5-7-21(19)30-25)27(33)31(26(23)32)17-11-9-16(29)10-12-17/h4-7,9-12,15,18,20,23-24,30H,8,13-14H2,1-3H3
InChIKey
QCFYOWPDDDFAIZ-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(4-fluorophenyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2213 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22858 214.0
[M+Na]+ 467.21052 222.1
[M-H]- 443.21402 219.0
[M+NH4]+ 462.25512 227.5
[M+K]+ 483.18446 212.9
[M+H-H2O]+ 427.21856 204.6
[M+HCOO]- 489.21950 221.3
[M+CH3COO]- 503.23515 220.9
[M+Na-2H]- 465.19597 209.6
[M]+ 444.22075 210.5
[M]- 444.22185 210.5
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.