CID 3072809

2-fluoro-6,11-dihydro-n-(2,6-diisopropylphenyl)dibenz(b,e)oxepin-11-carboxamide

Structural Information

Molecular Formula
C27H28FNO2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)F
InChI
InChI=1S/C27H28FNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKey
RWLUEHGGPAVAAQ-UHFFFAOYSA-N
Compound name
N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

417.21042 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.21770 203.9
[M+Na]+ 440.19964 215.5
[M+NH4]+ 435.24424 210.6
[M+K]+ 456.17358 208.7
[M-H]- 416.20314 209.2
[M+Na-2H]- 438.18509 208.4
[M]+ 417.20987 207.2
[M]- 417.21097 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe