CID 99018

Boc-l-threonine n-hydroxysuccinimide ester

Structural Information

Molecular Formula
C13H20N2O7
SMILES
CC(C(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C13H20N2O7/c1-7(16)10(14-12(20)21-13(2,3)4)11(19)22-15-8(17)5-6-9(15)18/h7,10,16H,5-6H2,1-4H3,(H,14,20)
InChIKey
AHKOXQQXRXTKKD-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.12704 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.134316 168.2
[M+Na]+ 339.116258 172.2
[M-H]- 315.119764 168.9
[M+NH4]+ 334.160863 181.8
[M+K]+ 355.090198 173.4
[M+H-H2O]+ 299.124300 162.5
[M+HCOO]- 361.125241 184.3
[M+CH3COO]- 375.140891 204.5
[M+Na-2H]- 337.101706 166.3
[M]+ 316.12649142 170.1
[M]- 316.12758858 170.1
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.