CID 6440726

151106-12-6

Structural Information

Molecular Formula
C27H28BrF2NO4
SMILES
CC(C)C1=C(C(=C(N1/C=C/[C@@H](C[C@@H](CC(=O)OC)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)Br
InChI
InChI=1S/C27H28BrF2NO4/c1-16(2)26-25(28)24(17-4-8-19(29)9-5-17)27(18-6-10-20(30)11-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35-3/h4-13,16,21-22,32-33H,14-15H2,1-3H3/b13-12+/t21-,22-/m0/s1
InChIKey
MUTCAPXLKRYEPR-WYCPQIHASA-N
Compound name
methyl (E,3S,5R)-7-[4-bromo-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.117 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.12428 229.4
[M+Na]+ 570.10622 229.6
[M+NH4]+ 565.15082 228.8
[M+K]+ 586.08016 230.8
[M-H]- 546.10972 227.5
[M+Na-2H]- 568.09167 227.7
[M]+ 547.11645 227.4
[M]- 547.11755 227.4
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.