CID 57384863

Gdc-0084

Structural Information

Molecular Formula
C18H22N8O2
SMILES
CC1(C2=NC3=C(N2CCO1)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N)C
InChI
InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)
InChIKey
LGWACEZVCMBSKW-UHFFFAOYSA-N
Compound name
5-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

1120
Patents

382.18658 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19386 196.4
[M+Na]+ 405.17580 206.1
[M-H]- 381.17930 199.7
[M+NH4]+ 400.22040 200.5
[M+K]+ 421.14974 200.8
[M+H-H2O]+ 365.18384 182.2
[M+HCOO]- 427.18478 204.1
[M+CH3COO]- 441.20043 203.3
[M+Na-2H]- 403.16125 199.0
[M]+ 382.18603 194.8
[M]- 382.18713 194.8
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