CID 25227436

Capivasertib

Structural Information

Molecular Formula
C21H25ClN6O2
SMILES
C1CN(CCC1(C(=O)N[C@@H](CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4
InChI
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
InChIKey
JDUBGYFRJFOXQC-KRWDZBQOSA-N
Compound name
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

138
References

4137
Patents

428.17276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.18004 197.9
[M+Na]+ 451.16198 209.0
[M+NH4]+ 446.20658 204.1
[M+K]+ 467.13592 203.1
[M-H]- 427.16548 201.0
[M+Na-2H]- 449.14743 205.0
[M]+ 428.17221 200.4
[M]- 428.17331 200.4
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

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