CID 154699760

Ns00117496

Structural Information

Molecular Formula
C16H18N2O7
SMILES
CC1=NN(C(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H18N2O7/c1-8-7-10(18(17-8)9-5-3-2-4-6-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-7,11-14,16,19-21H,1H3,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1
InChIKey
KZSVPEVBRMCCMG-AKFOCJAPSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1114 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11868 180.0
[M+Na]+ 373.10062 189.8
[M+NH4]+ 368.14522 183.3
[M+K]+ 389.07456 190.1
[M-H]- 349.10412 181.5
[M+Na-2H]- 371.08607 181.9
[M]+ 350.11085 181.3
[M]- 350.11195 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

literature stripe

Patent stripe

No patent data available for this compound.