CID 411

139427-57-9

Structural Information

Molecular Formula
C16H21N2O7
SMILES
CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/p+1
InChIKey
XWZCZWKUGIQPJD-UHFFFAOYSA-O
Compound name
3,4,5-trihydroxy-6-[3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium-1-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

62
Patents

353.1349 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14218 179.4
[M+Na]+ 376.12412 189.7
[M+NH4]+ 371.16872 183.4
[M+K]+ 392.09806 191.1
[M-H]- 352.12762 182.0
[M+Na-2H]- 374.10957 180.3
[M]+ 353.13435 181.3
[M]- 353.13545 181.3
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.