CID 178103

Enrasentan

Structural Information

Molecular Formula
C29H30O8
SMILES
CCCOC1=CC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)OCCO)C(=O)O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
InChIKey
GLCKXJLCYIJMRB-UPRLRBBYSA-N
Compound name
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

1140
Patents

506.19406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.20134 221.4
[M+Na]+ 529.18328 233.0
[M+NH4]+ 524.22788 226.5
[M+K]+ 545.15722 231.3
[M-H]- 505.18678 227.8
[M+Na-2H]- 527.16873 222.6
[M]+ 506.19351 224.7
[M]- 506.19461 224.7
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