CID 5278234

Chembl3220181

Structural Information

Molecular Formula
C11H21N3O4
SMILES
CC(C)N(CCO)C(=O)N1C[C@@H]([C@@H](C1)N)C(=O)O
InChI
InChI=1S/C11H21N3O4/c1-7(2)14(3-4-15)11(18)13-5-8(10(16)17)9(12)6-13/h7-9,15H,3-6,12H2,1-2H3,(H,16,17)/t8-,9+/m0/s1
InChIKey
XFBBEYLGPGBWCF-DTWKUNHWSA-N
Compound name
(3S,4S)-4-amino-1-[2-hydroxyethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

259.1532 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.16048 161.3
[M+Na]+ 282.14242 164.6
[M-H]- 258.14592 161.3
[M+NH4]+ 277.18702 176.7
[M+K]+ 298.11636 164.7
[M+H-H2O]+ 242.15046 154.5
[M+HCOO]- 304.15140 178.8
[M+CH3COO]- 318.16705 199.2
[M+Na-2H]- 280.12787 157.5
[M]+ 259.15265 158.2
[M]- 259.15375 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.