CID 39638

Brn 1033852

Structural Information

Molecular Formula
C22H21NO3
SMILES
CC1=CC=C(C=C1)C(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5
InChI
InChI=1S/C22H21NO3/c1-13-6-8-14(9-7-13)22(24)15-4-2-3-5-17-21(15)16-10-19-20(26-12-25-19)11-18(16)23-17/h6-11,15,23H,2-5,12H2,1H3
InChIKey
PIFRCHBZYGGBTB-UHFFFAOYSA-N
Compound name
13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.15213 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 181.3
[M+Na]+ 370.14135 188.8
[M-H]- 346.14485 191.1
[M+NH4]+ 365.18595 195.6
[M+K]+ 386.11529 187.2
[M+H-H2O]+ 330.14939 176.4
[M+HCOO]- 392.15033 195.7
[M+CH3COO]- 406.16598 191.6
[M+Na-2H]- 368.12680 182.0
[M]+ 347.15158 179.7
[M]- 347.15268 179.7
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.