CID 9823886

Cp-195543

Structural Information

Molecular Formula
C24H19F3O4
SMILES
C1[C@@H]([C@H](C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(F)(F)F)C(=O)O)O)CC4=CC=CC=C4
InChI
InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1
InChIKey
NZQDWKCNBOELAI-KSFYIVLOSA-N
Compound name
2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

256
Patents

428.12354 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13082 201.1
[M+Na]+ 451.11276 207.8
[M-H]- 427.11626 205.6
[M+NH4]+ 446.15736 208.6
[M+K]+ 467.08670 202.4
[M+H-H2O]+ 411.12080 189.1
[M+HCOO]- 473.12174 211.1
[M+CH3COO]- 487.13739 224.2
[M+Na-2H]- 449.09821 201.4
[M]+ 428.12299 196.4
[M]- 428.12409 196.4
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.