CID 177236

Darusentan

Structural Information

Molecular Formula
C22H22N2O6
SMILES
COC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC
InChI
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
InChIKey
FEJVSJIALLTFRP-LJQANCHMSA-N
Compound name
(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

235
References

3472
Patents

410.1478 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15508 195.6
[M+Na]+ 433.13702 200.0
[M-H]- 409.14052 201.0
[M+NH4]+ 428.18162 201.2
[M+K]+ 449.11096 197.7
[M+H-H2O]+ 393.14506 184.1
[M+HCOO]- 455.14600 211.7
[M+CH3COO]- 469.16165 220.9
[M+Na-2H]- 431.12247 199.3
[M]+ 410.14725 200.3
[M]- 410.14835 200.3
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