CID 78319901

Mli-2

Structural Information

Molecular Formula
C21H25N5O2
SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C
InChI
InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
InChIKey
ATUUNJCZCOMUKD-OKILXGFUSA-N
Compound name
(2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

108
Patents

379.20084 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.208116 204.4
[M+Na]+ 402.190058 215.2
[M-H]- 378.193564 211.1
[M+NH4]+ 397.234663 207.5
[M+K]+ 418.163998 208.4
[M+H-H2O]+ 362.198100 192.7
[M+HCOO]- 424.199041 216.6
[M+CH3COO]- 438.214691 211.8
[M+Na-2H]- 400.175506 204.6
[M]+ 379.20029142 206.7
[M]- 379.20138858 206.7
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

No patent data available for this compound.