CID 3075238

172985-36-3

Structural Information

Molecular Formula
C22H21BrN2O4
SMILES
CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=C(C=C4)Br)NC(=O)C)(C)C
InChI
InChI=1S/C22H21BrN2O4/c1-11-16-10-28-22(3,4)9-15(16)17-18(25-12(2)26)20(29-21(17)24-11)19(27)13-5-7-14(23)8-6-13/h5-8H,9-10H2,1-4H3,(H,25,26)
InChIKey
IIMCCUADDPTBJV-UHFFFAOYSA-N
Compound name
N-[4-(4-bromobenzoyl)-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.06848 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07576 203.0
[M+Na]+ 479.05770 214.6
[M-H]- 455.06120 214.3
[M+NH4]+ 474.10230 217.3
[M+K]+ 495.03164 205.5
[M+H-H2O]+ 439.06574 201.2
[M+HCOO]- 501.06668 217.7
[M+CH3COO]- 515.08233 214.8
[M+Na-2H]- 477.04315 205.7
[M]+ 456.06793 226.5
[M]- 456.06903 226.5
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.