CID 91981504

Ns00117052

Structural Information

Molecular Formula
C25H32FNO5
SMILES
CC(C)C1=C(C(=C(C(=N1)C(C)C)CO)C2=CC=C(C=C2)F)/C=C/C(CC(CC(=O)O)O)O
InChI
InChI=1S/C25H32FNO5/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32)/b10-9+
InChIKey
KUWDGQVSBKGOIJ-MDZDMXLPSA-N
Compound name
(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

445.22644 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23372 208.4
[M+Na]+ 468.21566 211.6
[M-H]- 444.21916 206.7
[M+NH4]+ 463.26026 213.4
[M+K]+ 484.18960 206.8
[M+H-H2O]+ 428.22370 199.3
[M+HCOO]- 490.22464 217.0
[M+CH3COO]- 504.24029 229.7
[M+Na-2H]- 466.20111 199.3
[M]+ 445.22589 208.1
[M]- 445.22699 208.1
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.