CID 71237511

Cc-90001

Structural Information

Molecular Formula
C16H27N5O2
SMILES
C[C@@H]1CC[C@H](C[C@H]1O)NC2=NC(=NC=C2C(=O)N)NC(C)(C)C
InChI
InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/t9-,10-,12-/m1/s1
InChIKey
QBBRJRLJWXRSHQ-CKYFFXLPSA-N
Compound name
2-(tert-butylamino)-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

175
Patents

321.21646 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.22374 179.8
[M+Na]+ 344.20568 183.5
[M-H]- 320.20918 181.7
[M+NH4]+ 339.25028 189.8
[M+K]+ 360.17962 180.1
[M+H-H2O]+ 304.21372 171.0
[M+HCOO]- 366.21466 195.5
[M+CH3COO]- 380.23031 215.9
[M+Na-2H]- 342.19113 180.9
[M]+ 321.21591 174.0
[M]- 321.21701 174.0
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