CID 460150

Mf 5137

Structural Information

Molecular Formula
C23H23N3O3
SMILES
CC1=C2C(=CC(=C1N3CCC4=CC=CC=C4C3)N)C(=O)C(=CN2C5CC5)C(=O)O
InChI
InChI=1S/C23H23N3O3/c1-13-20-17(22(27)18(23(28)29)12-26(20)16-6-7-16)10-19(24)21(13)25-9-8-14-4-2-3-5-15(14)11-25/h2-5,10,12,16H,6-9,11,24H2,1H3,(H,28,29)
InChIKey
LLVLMYRWABCVEU-UHFFFAOYSA-N
Compound name
6-amino-1-cyclopropyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

389.17395 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.18123 196.9
[M+Na]+ 412.16317 206.5
[M-H]- 388.16667 204.1
[M+NH4]+ 407.20777 201.9
[M+K]+ 428.13711 198.4
[M+H-H2O]+ 372.17121 187.1
[M+HCOO]- 434.17215 210.9
[M+CH3COO]- 448.18780 204.7
[M+Na-2H]- 410.14862 197.3
[M]+ 389.17340 197.2
[M]- 389.17450 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe