PubChemLite - Feloprentan (C31H32N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCC4=CC(=C(C=C4)OC)OC)C

InChI

InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)/t28-/m1/s1

InChIKey

CLSJNXXMIVKULC-MUUNZHRXSA-N

Compound name

(2S)-3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.23328	230.2
[M+Na]+	551.21522	244.7
[M+NH4]+	546.25982	234.0
[M+K]+	567.18916	238.0
[M-H]-	527.21872	235.5
[M+Na-2H]-	549.20067	239.8
[M]+	528.22545	233.9
[M]-	528.22655	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.23328

230.2

[M+Na]+

551.21522

244.7

[M+NH4]+

546.25982

234.0

[M+K]+

567.18916

238.0

[M-H]-

527.21872

235.5

[M+Na-2H]-

549.20067

239.8

[M]+

528.22545

233.9

[M]-

528.22655

233.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Feloprentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe