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]+ 351.170336 185.4
[M+Na]+ 373.152278 195.4
[M-H]- 349.155784 194.2
[M+NH4]+ 368.196883 200.1
[M+K]+ 389.126218 192.3
[M+H-H2O]+ 333.160320 177.1
[M+HCOO]- 395.161261 203.0
[M+CH3COO]- 409.176911 196.7
[M+Na-2H]- 371.137726 188.7
[M]+ 350.16251142 189.1
[M]- 350.16360858 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.