CID 5278248

(3r,4r,5s)-4-amino-1-(diisopropylcarbamoyl)-5-[(propanoylamino)methyl]pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C16H30N4O4
SMILES
CCC(=O)NC[C@H]1[C@@H]([C@@H](CN1C(=O)N(C(C)C)C(C)C)C(=O)O)N
InChI
InChI=1S/C16H30N4O4/c1-6-13(21)18-7-12-14(17)11(15(22)23)8-19(12)16(24)20(9(2)3)10(4)5/h9-12,14H,6-8,17H2,1-5H3,(H,18,21)(H,22,23)/t11-,12+,14-/m1/s1
InChIKey
RKFDSTPBAQEXKC-MBNYWOFBSA-N
Compound name
(3R,4R,5S)-4-amino-1-[di(propan-2-yl)carbamoyl]-5-[(propanoylamino)methyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.2267 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.23398 185.5
[M+Na]+ 365.21592 187.1
[M-H]- 341.21942 186.8
[M+NH4]+ 360.26052 198.1
[M+K]+ 381.18986 187.8
[M+H-H2O]+ 325.22396 178.2
[M+HCOO]- 387.22490 202.2
[M+CH3COO]- 401.24055 223.7
[M+Na-2H]- 363.20137 177.4
[M]+ 342.22615 183.8
[M]- 342.22725 183.8
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.