CID 6440931

153321-50-7

Structural Information

Molecular Formula
C33H33FN2O4
SMILES
C1C[C@H](C2=NN(C(=C2C1)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H33FN2O4/c34-26-13-15-27(16-14-26)36-31(18-17-28(37)20-29(38)21-32(39)40)30-8-4-7-25(33(30)35-36)19-22-9-11-24(12-10-22)23-5-2-1-3-6-23/h1-3,5-6,9-18,25,28-29,37-38H,4,7-8,19-21H2,(H,39,40)/b18-17+/t25-,28+,29+/m0/s1
InChIKey
LRLBHWLNEJHHLJ-DFFCFZDXSA-N
Compound name
(E,3R,5S)-7-[(7S)-2-(4-fluorophenyl)-7-[(4-phenylphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.24243 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24971 237.0
[M+Na]+ 563.23165 248.3
[M+NH4]+ 558.27625 240.7
[M+K]+ 579.20559 242.5
[M-H]- 539.23515 240.5
[M+Na-2H]- 561.21710 241.6
[M]+ 540.24188 239.3
[M]- 540.24298 239.3
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

No patent data available for this compound.