CID 416

Schembl31339226

Structural Information

Molecular Formula
C16H20N2O8
SMILES
CN1C(CC(C1=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3=CN=CC=C3
InChI
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)
InChIKey
WALNNKZUGHYSCT-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-(1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

368.12198 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.129256 181.6
[M+Na]+ 391.111198 186.8
[M-H]- 367.114704 184.6
[M+NH4]+ 386.155803 188.6
[M+K]+ 407.085138 185.3
[M+H-H2O]+ 351.119240 173.8
[M+HCOO]- 413.120181 191.2
[M+CH3COO]- 427.135831 208.7
[M+Na-2H]- 389.096646 177.4
[M]+ 368.12143142 179.4
[M]- 368.12252858 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe