CID 379244

Nsc663658

Structural Information

Molecular Formula
C29H31FN2O3
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC(=C5)F)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C29H31FN2O3/c1-29(2,3)15-5-11-19-20(13-15)24-25(26-23(19)21-14-16(30)6-12-22(21)31-26)28(34)32(27(24)33)17-7-9-18(35-4)10-8-17/h6-10,12,14-15,19-20,24-25,31H,5,11,13H2,1-4H3
InChIKey
YDHGTGZAIIQBKD-UHFFFAOYSA-N
Compound name
9-tert-butyl-16-fluoro-4-(4-methoxyphenyl)-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

474.23187 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23915 221.9
[M+Na]+ 497.22109 229.9
[M-H]- 473.22459 227.1
[M+NH4]+ 492.26569 234.2
[M+K]+ 513.19503 221.6
[M+H-H2O]+ 457.22913 212.6
[M+HCOO]- 519.23007 228.8
[M+CH3COO]- 533.24572 228.4
[M+Na-2H]- 495.20654 216.7
[M]+ 474.23132 220.5
[M]- 474.23242 220.5
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.