CID 503262

2,4-pyrrolidinedicarboxylic acid, 5-[1-(acetylamino)-3-ethylpentyl]-, 4-methyl ester

Structural Information

Molecular Formula
C16H28N2O5
SMILES
CCC(CC)CC(C1C(CC(N1)C(=O)O)C(=O)OC)NC(=O)C
InChI
InChI=1S/C16H28N2O5/c1-5-10(6-2)7-12(17-9(3)19)14-11(16(22)23-4)8-13(18-14)15(20)21/h10-14,18H,5-8H2,1-4H3,(H,17,19)(H,20,21)
InChIKey
XDTZJYDMOHHYDR-UHFFFAOYSA-N
Compound name
5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.19983 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.20711 181.0
[M+Na]+ 351.18905 182.6
[M-H]- 327.19255 179.4
[M+NH4]+ 346.23365 193.4
[M+K]+ 367.16299 181.6
[M+H-H2O]+ 311.19709 174.4
[M+HCOO]- 373.19803 194.5
[M+CH3COO]- 387.21368 209.3
[M+Na-2H]- 349.17450 173.9
[M]+ 328.19928 179.8
[M]- 328.20038 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.