CID 171358955

Tilpisertib fosmecarbilo

Structural Information

Molecular Formula
C35H36ClN8O7P
SMILES
CC(C)(C)CNC1=NC2=C(C=C(C=C2C=C1C#N)N([C@@H](C3=CC=CC4=C3C=CN(C4=O)C)C5=CN(N=N5)C67CC(C6)C7)C(=O)OCOP(=O)(O)O)Cl
InChI
InChI=1S/C35H36ClN8O7P/c1-34(2,3)18-38-31-22(16-37)10-21-11-23(12-27(36)29(21)39-31)44(33(46)50-19-51-52(47,48)49)30(28-17-43(41-40-28)35-13-20(14-35)15-35)25-6-5-7-26-24(25)8-9-42(4)32(26)45/h5-12,17,20,30H,13-15,18-19H2,1-4H3,(H,38,39)(H2,47,48,49)/t20?,30-,35?/m0/s1
InChIKey
USWHGUHQJHLVIF-BJDRJECASA-N
Compound name
phosphonooxymethyl N-[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-2-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

746.2133 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.22058 270.8
[M+Na]+ 769.20252 273.2
[M+NH4]+ 764.24712 272.3
[M+K]+ 785.17646 273.4
[M-H]- 745.20602 269.2
[M+Na-2H]- 767.18797 274.7
[M]+ 746.21275 271.2
[M]- 746.21385 271.2
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.