CID 132851

Pd 123244-15

Structural Information

Molecular Formula
C20H24Br2FNO4
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)Br)Br
InChI
InChI=1S/C20H24Br2FNO4/c1-11(2)19-17(21)18(22)20(12-3-5-13(23)6-4-12)24(19)8-7-14(25)9-15(26)10-16(27)28/h3-6,11,14-15,25-26H,7-10H2,1-2H3,(H,27,28)/t14-,15-/m1/s1
InChIKey
XKACIQXLWLWJBV-HUUCEWRRSA-N
Compound name
(3R,5R)-7-[3,4-dibromo-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

519.0056 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.01288 199.6
[M+Na]+ 541.99482 206.4
[M-H]- 517.99832 203.1
[M+NH4]+ 537.03942 210.0
[M+K]+ 557.96876 190.0
[M+H-H2O]+ 502.00286 204.8
[M+HCOO]- 564.00380 206.7
[M+CH3COO]- 578.01945 232.4
[M+Na-2H]- 539.98027 194.3
[M]+ 519.00505 232.8
[M]- 519.00615 232.8
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.