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

11
Patents

253.13141 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13869 154.0
[M+Na]+ 276.12063 160.8
[M+NH4]+ 271.16523 156.6
[M+K]+ 292.09457 155.4
[M-H]- 252.12413 143.3
[M+Na-2H]- 274.10608 153.4
[M]+ 253.13086 150.8
[M]- 253.13196 150.8
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