CID 118988814

1659317-56-2

Structural Information

Molecular Formula
C33H33FN2O4
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C/C=C\C(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C33H33FN2O4/c1-22(2)31-30(33(40)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27(37)14-9-15-28(38)39/h3-13,15-19,22,27,37H,14,20-21H2,1-2H3,(H,35,40)(H,38,39)/b15-9-/t27-/m0/s1
InChIKey
MBPXXTUUUBBIRF-SPEKIDPZSA-N
Compound name
(Z,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.24243 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24971 234.1
[M+Na]+ 563.23165 235.9
[M-H]- 539.23515 241.0
[M+NH4]+ 558.27625 236.7
[M+K]+ 579.20559 228.9
[M+H-H2O]+ 523.23969 221.9
[M+HCOO]- 585.24063 247.9
[M+CH3COO]- 599.25628 249.8
[M+Na-2H]- 561.21710 225.8
[M]+ 540.24188 233.1
[M]- 540.24298 233.1
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

No patent data available for this compound.