CID 132371564

Rac-1-[(3r,4s)-4-{[(tert-butoxy)carbonyl]amino}oxolan-3-yl]-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H19N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1N2C=C(C=N2)C(=O)O
InChI
InChI=1S/C13H19N3O5/c1-13(2,3)21-12(19)15-9-6-20-7-10(9)16-5-8(4-14-16)11(17)18/h4-5,9-10H,6-7H2,1-3H3,(H,15,19)(H,17,18)/t9-,10+/m1/s1
InChIKey
CENBOCXXEKDEFW-ZJUUUORDSA-N
Compound name
1-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.13248 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13976 167.3
[M+Na]+ 320.12170 172.3
[M-H]- 296.12520 171.1
[M+NH4]+ 315.16630 180.8
[M+K]+ 336.09564 172.9
[M+H-H2O]+ 280.12974 160.5
[M+HCOO]- 342.13068 184.5
[M+CH3COO]- 356.14633 199.3
[M+Na-2H]- 318.10715 167.7
[M]+ 297.13193 168.3
[M]- 297.13303 168.3
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.