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

24
Patents

746.2133 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.22058 270.5
[M+Na]+ 769.20252 267.4
[M-H]- 745.20602 269.5
[M+NH4]+ 764.24712 254.4
[M+K]+ 785.17646 275.4
[M+H-H2O]+ 729.21056 241.8
[M+HCOO]- 791.21150 267.9
[M+CH3COO]- 805.22715 286.0
[M+Na-2H]- 767.18797 272.3
[M]+ 746.21275 284.6
[M]- 746.21385 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