CID 54692357

Schembl4749223

Structural Information

Molecular Formula
C20H21N3O3
SMILES
CC1=CC(=CC=C1)CN2C=C(C3=C(C2=O)C(=C4N3CCN(C4=O)C)O)C
InChI
InChI=1S/C20H21N3O3/c1-12-5-4-6-14(9-12)11-22-10-13(2)16-15(19(22)25)18(24)17-20(26)21(3)7-8-23(16)17/h4-6,9-10,24H,7-8,11H2,1-3H3
InChIKey
FKXQVXNJHMMDPX-UHFFFAOYSA-N
Compound name
8-hydroxy-3,11-dimethyl-5-[(3-methylphenyl)methyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

351.1583 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16558 186.4
[M+Na]+ 374.14752 198.7
[M-H]- 350.15102 191.2
[M+NH4]+ 369.19212 199.4
[M+K]+ 390.12146 191.7
[M+H-H2O]+ 334.15556 177.2
[M+HCOO]- 396.15650 202.5
[M+CH3COO]- 410.17215 197.0
[M+Na-2H]- 372.13297 186.8
[M]+ 351.15775 190.0
[M]- 351.15885 190.0
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

patents stripe