CID 39579

50279-99-7

Structural Information

Molecular Formula
C21H20N2O3
SMILES
CC1=CC=C(C=C1)C(=O)N2C3=C(CN(CC3)C)C4=CC5=C(C=C42)OCO5
InChI
InChI=1S/C21H20N2O3/c1-13-3-5-14(6-4-13)21(24)23-17-7-8-22(2)11-16(17)15-9-19-20(10-18(15)23)26-12-25-19/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKey
SXRIJXOZGNRPCY-UHFFFAOYSA-N
Compound name
(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1474 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.154676 182.3
[M+Na]+ 371.136618 192.0
[M-H]- 347.140124 191.1
[M+NH4]+ 366.181223 196.8
[M+K]+ 387.110558 188.7
[M+H-H2O]+ 331.144660 174.6
[M+HCOO]- 393.145601 197.2
[M+CH3COO]- 407.161251 193.4
[M+Na-2H]- 369.122066 182.8
[M]+ 348.14685142 185.7
[M]- 348.14794858 185.7
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.