CID 118869362

Elimusertib

Structural Information

Molecular Formula
C20H21N7O
SMILES
C[C@@H]1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C
InChI
InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)/t13-/m1/s1
InChIKey
YBXRSCXGRPSTMW-CYBMUJFWSA-N
Compound name
(3R)-3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

465
Patents

375.18076 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.18804 191.9
[M+Na]+ 398.16998 201.6
[M-H]- 374.17348 196.9
[M+NH4]+ 393.21458 196.4
[M+K]+ 414.14392 194.0
[M+H-H2O]+ 358.17802 178.8
[M+HCOO]- 420.17896 203.1
[M+CH3COO]- 434.19461 199.6
[M+Na-2H]- 396.15543 190.5
[M]+ 375.18021 190.8
[M]- 375.18131 190.8
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