CID 54593369

1251904-63-8

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN=C1)C(=O)O
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)4-8-5-13-7-14-6-8/h5-7,9H,4H2,1-3H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKey
DHLBWJUPHCVNME-VIFPVBQESA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

267.12192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12920 159.9
[M+Na]+ 290.11114 167.7
[M+NH4]+ 285.15574 163.6
[M+K]+ 306.08508 166.0
[M-H]- 266.11464 157.3
[M+Na-2H]- 288.09659 162.9
[M]+ 267.12137 159.7
[M]- 267.12247 159.7
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

patents stripe