CID 75445645

3-({1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}formamido)propanoic acid

Structural Information

Molecular Formula
C13H22N2O5
SMILES
CC(C)(C)OC(=O)N1CCCC1C(=O)NCCC(=O)O
InChI
InChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)15-8-4-5-9(15)11(18)14-7-6-10(16)17/h9H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKey
KBZSYMDKWLJELJ-UHFFFAOYSA-N
Compound name
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.15286 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16014 167.2
[M+Na]+ 309.14208 170.6
[M-H]- 285.14558 167.4
[M+NH4]+ 304.18668 182.1
[M+K]+ 325.11602 170.4
[M+H-H2O]+ 269.15012 161.0
[M+HCOO]- 331.15106 183.6
[M+CH3COO]- 345.16671 198.5
[M+Na-2H]- 307.12753 166.2
[M]+ 286.15231 167.0
[M]- 286.15341 167.0
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.