PubChemLite - Pemafibrate (C28H30N2O6)

Structural Information

Molecular Formula

SMILES

CC[C@H](C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3

InChI

InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1

InChIKey

ZHKNLJLMDFQVHJ-RUZDIDTESA-N

Compound name

(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic 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]+	491.21768	219.2
[M+Na]+	513.19962	222.7
[M-H]-	489.20312	228.7
[M+NH4]+	508.24422	224.8
[M+K]+	529.17356	221.1
[M+H-H2O]+	473.20766	207.7
[M+HCOO]-	535.20860	238.6
[M+CH3COO]-	549.22425	242.0
[M+Na-2H]-	511.18507	219.4
[M]+	490.20985	228.3
[M]-	490.21095	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.21768

219.2

[M+Na]+

513.19962

222.7

[M-H]-

489.20312

228.7

[M+NH4]+

508.24422

224.8

[M+K]+

529.17356

221.1

[M+H-H2O]+

473.20766

207.7

[M+HCOO]-

535.20860

238.6

[M+CH3COO]-

549.22425

242.0

[M+Na-2H]-

511.18507

219.4

[M]+

490.20985

228.3

[M]-

490.21095

228.3

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

Pemafibrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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