CID 1075883

172985-18-1

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=CC=C4)N
InChI
InChI=1S/C21H22N2O3/c1-4-15-14-11-25-21(2,3)10-13(14)16-17(22)19(26-20(16)23-15)18(24)12-8-6-5-7-9-12/h5-9H,4,10-11,22H2,1-3H3
InChIKey
MKMOAAUKKIBCGE-UHFFFAOYSA-N
Compound name
(3-amino-8-ethyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

350.16306 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 185.4
[M+Na]+ 373.15228 195.4
[M-H]- 349.15578 194.2
[M+NH4]+ 368.19688 200.1
[M+K]+ 389.12622 192.3
[M+H-H2O]+ 333.16032 177.1
[M+HCOO]- 395.16126 203.0
[M+CH3COO]- 409.17691 196.7
[M+Na-2H]- 371.13773 188.7
[M]+ 350.16251 189.1
[M]- 350.16361 189.1
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

No patent data available for this compound.