CID 58333360

864972-21-4

Structural Information

Molecular Formula
C23H26FN3O4
SMILES
CC(C)(C)OC(=O)N1CCC2=CC3=C(C[C@@]2(C1)C(=O)OC)C=NN3C4=CC=C(C=C4)F
InChI
InChI=1S/C23H26FN3O4/c1-22(2,3)31-21(29)26-10-9-16-11-19-15(12-23(16,14-26)20(28)30-4)13-25-27(19)18-7-5-17(24)6-8-18/h5-8,11,13H,9-10,12,14H2,1-4H3/t23-/m0/s1
InChIKey
OGTNXHPHLOCRNH-QHCPKHFHSA-N
Compound name
6-O-tert-butyl 4a-O-methyl (4aR)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline-4a,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

427.19073 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19801 202.2
[M+Na]+ 450.17995 212.2
[M+NH4]+ 445.22455 208.1
[M+K]+ 466.15389 207.3
[M-H]- 426.18345 201.5
[M+Na-2H]- 448.16540 205.7
[M]+ 427.19018 203.3
[M]- 427.19128 203.3
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