CID 25183815

4-hydroxymethyl ambrisentan

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)CO
InChI
InChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKey
PDUAYPFMBRYSNN-LJQANCHMSA-N
Compound name
(2S)-2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

8
Patents

394.15286 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.160136 193.1
[M+Na]+ 417.142078 197.4
[M-H]- 393.145584 197.1
[M+NH4]+ 412.186683 198.9
[M+K]+ 433.116018 193.5
[M+H-H2O]+ 377.150120 182.3
[M+HCOO]- 439.151061 207.6
[M+CH3COO]- 453.166711 216.5
[M+Na-2H]- 415.127526 196.2
[M]+ 394.15231142 194.7
[M]- 394.15340858 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe