CID 5278249

(3r,4r,5s)-4-amino-1-(diisopropylcarbamoyl)-5-[(prop-2-enoylamino)methyl]pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C16H28N4O4
SMILES
CC(C)N(C(C)C)C(=O)N1C[C@H]([C@H]([C@@H]1CNC(=O)C=C)N)C(=O)O
InChI
InChI=1S/C16H28N4O4/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/h6,9-12,14H,1,7-8,17H2,2-5H3,(H,18,21)(H,22,23)/t11-,12+,14-/m1/s1
InChIKey
XDZPPBZQDNKBHN-MBNYWOFBSA-N
Compound name
(3R,4R,5S)-4-amino-1-[di(propan-2-yl)carbamoyl]-5-[(prop-2-enoylamino)methyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.21106 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21834 184.2
[M+Na]+ 363.20028 186.0
[M-H]- 339.20378 185.5
[M+NH4]+ 358.24488 196.8
[M+K]+ 379.17422 186.1
[M+H-H2O]+ 323.20832 176.9
[M+HCOO]- 385.20926 201.1
[M+CH3COO]- 399.22491 222.9
[M+Na-2H]- 361.18573 176.1
[M]+ 340.21051 181.7
[M]- 340.21161 181.7
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.