CID 11526038

Pemafibrate

Structural Information

Molecular Formula
C28H30N2O6
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

compound 2d structure
4
Annotation Hits

133
References

704
Patents

490.2104 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.