CID 54684494

Schembl4743883

Structural Information

Molecular Formula
C21H22FN3O3
SMILES
C1CC1CN2CCC3=C(C2=O)C(=C4N3CCN(C4=O)CC5=CC=C(C=C5)F)O
InChI
InChI=1S/C21H22FN3O3/c22-15-5-3-14(4-6-15)12-24-9-10-25-16-7-8-23(11-13-1-2-13)20(27)17(16)19(26)18(25)21(24)28/h3-6,13,26H,1-2,7-12H2
InChIKey
DJDYPCBDRQOCQF-UHFFFAOYSA-N
Compound name
5-(cyclopropylmethyl)-11-[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

383.16452 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17180 198.8
[M+Na]+ 406.15374 208.5
[M-H]- 382.15724 203.5
[M+NH4]+ 401.19834 204.9
[M+K]+ 422.12768 199.5
[M+H-H2O]+ 366.16178 188.4
[M+HCOO]- 428.16272 209.4
[M+CH3COO]- 442.17837 206.0
[M+Na-2H]- 404.13919 195.5
[M]+ 383.16397 197.9
[M]- 383.16507 197.9
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