CID 159594

Atrasentan

Structural Information

Molecular Formula
C29H38N2O6
SMILES
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
InChIKey
MOTJMGVDPWRKOC-QPVYNBJUSA-N
Compound name
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

389
References

13139
Patents

510.27298 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.28026 226.1
[M+Na]+ 533.26220 234.0
[M+NH4]+ 528.30680 229.8
[M+K]+ 549.23614 233.3
[M-H]- 509.26570 231.6
[M+Na-2H]- 531.24765 226.4
[M]+ 510.27243 228.4
[M]- 510.27353 228.4
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