CID 155821624

(2r)-2-{[(tert-butoxy)carbonyl]amino}-3-(5-hydroxy-1h-pyrazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C11H17N3O5
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CNNC1=O)C(=O)O
InChI
InChI=1S/C11H17N3O5/c1-11(2,3)19-10(18)13-7(9(16)17)4-6-5-12-14-8(6)15/h5,7H,4H2,1-3H3,(H,13,18)(H,16,17)(H2,12,14,15)/t7-/m1/s1
InChIKey
ONDQEBLLNXYKFM-SSDOTTSWSA-N
Compound name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.11682 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.124096 160.9
[M+Na]+ 294.106038 166.0
[M-H]- 270.109544 158.1
[M+NH4]+ 289.150643 173.7
[M+K]+ 310.079978 164.3
[M+H-H2O]+ 254.114080 154.3
[M+HCOO]- 316.115021 176.5
[M+CH3COO]- 330.130671 190.7
[M+Na-2H]- 292.091486 161.7
[M]+ 271.11627142 159.5
[M]- 271.11736858 159.5
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.