CID 155407072

Tilpisertib fosmecarbil

Structural Information

Molecular Formula
C35H36ClN8O7P
SMILES
CC(C)(C)CNC1=C2C=C(C=C(C2=NC=C1C#N)Cl)N([C@@H](C3=CC=CC4=C3C=CN(C4=O)C)C5=CN(N=N5)C67CC(C6)C7)C(=O)OCOP(=O)(O)O
InChI
InChI=1S/C35H36ClN8O7P/c1-34(2,3)18-39-29-21(15-37)16-38-30-26(29)10-22(11-27(30)36)44(33(46)50-19-51-52(47,48)49)31(28-17-43(41-40-28)35-12-20(13-35)14-35)24-6-5-7-25-23(24)8-9-42(4)32(25)45/h5-11,16-17,20,31H,12-14,18-19H2,1-4H3,(H,38,39)(H2,47,48,49)/t20?,31-,35?/m0/s1
InChIKey
FPQIBCPWXJSFOQ-ILNPBIMBSA-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-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

746.2133 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.220576 270.5
[M+Na]+ 769.202518 267.4
[M-H]- 745.206024 269.5
[M+NH4]+ 764.247123 254.4
[M+K]+ 785.176458 275.4
[M+H-H2O]+ 729.210560 241.8
[M+HCOO]- 791.211501 267.9
[M+CH3COO]- 805.227151 286.0
[M+Na-2H]- 767.187966 272.3
[M]+ 746.21275142 284.6
[M]- 746.21384858 284.6
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

patents stripe