CID 165667480

Rac-(1r,2r)-2-(2-{[(tert-butoxy)carbonyl]amino}pyrimidin-5-yl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC(C)(C)OC(=O)NC1=NC=C(C=N1)[C@@H]2C[C@H]2C(=O)O
InChI
InChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-11-14-5-7(6-15-11)8-4-9(8)10(17)18/h5-6,8-9H,4H2,1-3H3,(H,17,18)(H,14,15,16,19)/t8-,9+/m0/s1
InChIKey
JRLQFNBWPHJHNM-DTWKUNHWSA-N
Compound name
trans-(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.129196 167.4
[M+Na]+ 302.111138 175.9
[M-H]- 278.114644 171.3
[M+NH4]+ 297.155743 175.4
[M+K]+ 318.085078 172.0
[M+H-H2O]+ 262.119180 159.9
[M+HCOO]- 324.120121 185.9
[M+CH3COO]- 338.135771 201.3
[M+Na-2H]- 300.096586 170.8
[M]+ 279.12137142 171.4
[M]- 279.12246858 171.4
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.