CID 3072807

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

Structural Information

Molecular Formula
C28H31NO2
SMILES
CC1=CC2=C(C=C1)OCC3=CC=CC=C3C2C(=O)NC4=C(C=CC=C4C(C)C)C(C)C
InChI
InChI=1S/C28H31NO2/c1-17(2)21-11-8-12-22(18(3)4)27(21)29-28(30)26-23-10-7-6-9-20(23)16-31-25-14-13-19(5)15-24(25)26/h6-15,17-18,26H,16H2,1-5H3,(H,29,30)
InChIKey
YWSSYWJZXZVLJS-UHFFFAOYSA-N
Compound name
N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

413.23547 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.242746 204.0
[M+Na]+ 436.224688 208.4
[M-H]- 412.228194 213.6
[M+NH4]+ 431.269293 214.5
[M+K]+ 452.198628 209.2
[M+H-H2O]+ 396.232730 197.1
[M+HCOO]- 458.233671 218.9
[M+CH3COO]- 472.249321 212.3
[M+Na-2H]- 434.210136 203.6
[M]+ 413.23492142 202.9
[M]- 413.23601858 202.9
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