CID 5278243

Chembl18423

Structural Information

Molecular Formula
C16H31N3O3
SMILES
CCCCN[C@@H]1CN(C[C@@H]1C(=O)O)C(=O)N(C(C)C)C(C)C
InChI
InChI=1S/C16H31N3O3/c1-6-7-8-17-14-10-18(9-13(14)15(20)21)16(22)19(11(2)3)12(4)5/h11-14,17H,6-10H2,1-5H3,(H,20,21)/t13-,14+/m0/s1
InChIKey
MSQHIEMADPKVDN-UONOGXRCSA-N
Compound name
(3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.23654 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.24382 180.9
[M+Na]+ 336.22576 182.5
[M-H]- 312.22926 182.1
[M+NH4]+ 331.27036 195.2
[M+K]+ 352.19970 182.5
[M+H-H2O]+ 296.23380 173.5
[M+HCOO]- 358.23474 197.8
[M+CH3COO]- 372.25039 215.7
[M+Na-2H]- 334.21121 174.8
[M]+ 313.23599 180.5
[M]- 313.23709 180.5
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.