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]+ 364.154336 183.8
[M+Na]+ 386.136278 191.0
[M-H]- 362.139784 193.6
[M+NH4]+ 381.180883 197.4
[M+K]+ 402.110218 190.3
[M+H-H2O]+ 346.144320 178.8
[M+HCOO]- 408.145261 198.4
[M+CH3COO]- 422.160911 194.0
[M+Na-2H]- 384.121726 184.7
[M]+ 363.14651142 183.5
[M]- 363.14760858 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.