CID 5278247

(3r,4r,5s)-5-(acetamidomethyl)-4-amino-1-(diisopropylcarbamoyl)pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C15H28N4O4
SMILES
CC(C)N(C(C)C)C(=O)N1C[C@H]([C@H]([C@@H]1CNC(=O)C)N)C(=O)O
InChI
InChI=1S/C15H28N4O4/c1-8(2)19(9(3)4)15(23)18-7-11(14(21)22)13(16)12(18)6-17-10(5)20/h8-9,11-13H,6-7,16H2,1-5H3,(H,17,20)(H,21,22)/t11-,12+,13-/m1/s1
InChIKey
ULECZZBYVVEMRF-FRRDWIJNSA-N
Compound name
(3R,4R,5S)-5-(acetamidomethyl)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.21106 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21834 181.1
[M+Na]+ 351.20028 183.0
[M-H]- 327.20378 182.5
[M+NH4]+ 346.24488 194.2
[M+K]+ 367.17422 184.0
[M+H-H2O]+ 311.20832 173.9
[M+HCOO]- 373.20926 198.0
[M+CH3COO]- 387.22491 220.7
[M+Na-2H]- 349.18573 173.4
[M]+ 328.21051 178.9
[M]- 328.21161 178.9
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.