CID 118753598

Chembl3544799

Structural Information

Molecular Formula
C13H19NO9
SMILES
CC1(CC(=O)NC1=O)CCOC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H19NO9/c1-13(4-5(15)14-12(13)21)2-3-22-11-8(18)6(16)7(17)9(23-11)10(19)20/h6-9,11,16-18H,2-4H2,1H3,(H,19,20)(H,14,15,21)/t6-,7-,8+,9-,11?,13?/m0/s1
InChIKey
UBLIWLUOIQLNEZ-ATGKHEOOSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(3-methyl-2,5-dioxopyrrolidin-3-yl)ethoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.106 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11328 172.1
[M+Na]+ 356.09522 176.4
[M+NH4]+ 351.13982 174.6
[M+K]+ 372.06916 177.6
[M-H]- 332.09872 168.8
[M+Na-2H]- 354.08067 169.5
[M]+ 333.10545 170.9
[M]- 333.10655 170.9
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.