CID 137965789

2230789-75-8

Structural Information

Molecular Formula
C13H19NO4
SMILES
C[C@@]1(CCCN1C(=O)OC(C)(C)C)C#CC(=O)O
InChI
InChI=1S/C13H19NO4/c1-12(2,3)18-11(17)14-9-5-7-13(14,4)8-6-10(15)16/h5,7,9H2,1-4H3,(H,15,16)/t13-/m1/s1
InChIKey
IKDZQKWFTPDRMG-CYBMUJFWSA-N
Compound name
3-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

253.13141 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 160.7
[M+Na]+ 276.120628 169.1
[M-H]- 252.124134 160.3
[M+NH4]+ 271.165233 177.6
[M+K]+ 292.094568 166.2
[M+H-H2O]+ 236.128670 150.0
[M+HCOO]- 298.129611 171.8
[M+CH3COO]- 312.145261 195.7
[M+Na-2H]- 274.106076 160.9
[M]+ 253.13086142 155.5
[M]- 253.13195858 155.5
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

patents stripe