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 160.7
[M+Na]+ 276.12063 169.1
[M-H]- 252.12413 160.3
[M+NH4]+ 271.16523 177.6
[M+K]+ 292.09457 166.2
[M+H-H2O]+ 236.12867 150.0
[M+HCOO]- 298.12961 171.8
[M+CH3COO]- 312.14526 195.7
[M+Na-2H]- 274.10608 160.9
[M]+ 253.13086 155.5
[M]- 253.13196 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