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 232.0
[M+Na]+ 563.23165 233.3
[M-H]- 539.23515 236.5
[M+NH4]+ 558.27625 233.4
[M+K]+ 579.20559 225.1
[M+H-H2O]+ 523.23969 219.3
[M+HCOO]- 585.24063 239.4
[M+CH3COO]- 599.25628 235.0
[M+Na-2H]- 561.21710 224.8
[M]+ 540.24188 227.6
[M]- 540.24298 227.6
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.