CID 156487652

Camonsertib

Structural Information

Molecular Formula
C21H26N6O3
SMILES
C[C@@H]1COCCN1C2=NC3=C(C=NN3C4=CC=NN4)C(=C2)C5(C[C@H]6CC[C@@H](C5)O6)O
InChI
InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21?/m1/s1
InChIKey
YIHHYCIYAIVQKX-YNOVCBQDSA-N
Compound name
(1R,5S)-3-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[3,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

410.20663 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21391 194.8
[M+Na]+ 433.19585 206.7
[M+NH4]+ 428.24045 201.9
[M+K]+ 449.16979 206.0
[M-H]- 409.19935 199.7
[M+Na-2H]- 431.18130 197.5
[M]+ 410.20608 197.9
[M]- 410.20718 197.9
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