CID 76419448

Ns00038954

Structural Information

Molecular Formula
C13H21NO5
SMILES
CCCC(=O)N1CC(CC1C(=O)O)OC(=O)CCC
InChI
InChI=1S/C13H21NO5/c1-3-5-11(15)14-8-9(7-10(14)13(17)18)19-12(16)6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKey
XRFHWHZZTBJRTA-UHFFFAOYSA-N
Compound name
1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.149246 163.2
[M+Na]+ 294.131188 168.0
[M-H]- 270.134694 163.4
[M+NH4]+ 289.175793 179.2
[M+K]+ 310.105128 167.2
[M+H-H2O]+ 254.139230 157.0
[M+HCOO]- 316.140171 180.1
[M+CH3COO]- 330.155821 195.6
[M+Na-2H]- 292.116636 160.0
[M]+ 271.14142142 164.9
[M]- 271.14251858 164.9
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.