CID 3072812

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

Structural Information

Molecular Formula
C28H28N2O2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)C#N
InChI
InChI=1S/C28H28N2O2/c1-17(2)21-10-7-11-22(18(3)4)27(21)30-28(31)26-23-9-6-5-8-20(23)16-32-25-13-12-19(15-29)14-24(25)26/h5-14,17-18,26H,16H2,1-4H3,(H,30,31)
InChIKey
VIDOBCZEQCDCFR-UHFFFAOYSA-N
Compound name
2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

424.2151 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22238 211.4
[M+Na]+ 447.20432 222.7
[M+NH4]+ 442.24892 215.0
[M+K]+ 463.17826 212.7
[M-H]- 423.20782 210.5
[M+Na-2H]- 445.18977 213.1
[M]+ 424.21455 212.2
[M]- 424.21565 212.2
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