CID 139597943

Ns00000815

Structural Information

Molecular Formula
C16H22N2O7
SMILES
CN1CCCC1C2=CN=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H22N2O7/c1-18-6-2-3-9(18)8-4-5-10(17-7-8)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h4-5,7,9,11-14,16,19-21H,2-3,6H2,1H3,(H,22,23)
InChIKey
XYVMGSRNVPTBHA-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1427 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.149976 180.4
[M+Na]+ 377.131918 184.7
[M-H]- 353.135424 182.9
[M+NH4]+ 372.176523 187.9
[M+K]+ 393.105858 182.9
[M+H-H2O]+ 337.139960 172.3
[M+HCOO]- 399.140901 189.7
[M+CH3COO]- 413.156551 205.3
[M+Na-2H]- 375.117366 176.5
[M]+ 354.14215142 176.9
[M]- 354.14324858 176.9
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.