CID 39639

Brn 1041398

Structural Information

Molecular Formula
C22H21NO4
SMILES
COC1=CC=C(C=C1)C(=O)C2CCCCC3=C2C4=CC5=C(C=C4N3)OCO5
InChI
InChI=1S/C22H21NO4/c1-25-14-8-6-13(7-9-14)22(24)15-4-2-3-5-17-21(15)16-10-19-20(27-12-26-19)11-18(16)23-17/h6-11,15,23H,2-5,12H2,1H3
InChIKey
YCFCSJJQQJMSCC-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-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.14706 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15434 183.8
[M+Na]+ 386.13628 191.0
[M-H]- 362.13978 193.6
[M+NH4]+ 381.18088 197.4
[M+K]+ 402.11022 190.3
[M+H-H2O]+ 346.14432 178.8
[M+HCOO]- 408.14526 198.4
[M+CH3COO]- 422.16091 194.0
[M+Na-2H]- 384.12173 184.7
[M]+ 363.14651 183.5
[M]- 363.14761 183.5
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.