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 177.7
[M+Na]+ 373.10062 184.1
[M-H]- 349.10412 181.2
[M+NH4]+ 368.14522 185.6
[M+K]+ 389.07456 181.9
[M+H-H2O]+ 333.10866 169.5
[M+HCOO]- 395.10960 190.0
[M+CH3COO]- 409.12525 204.5
[M+Na-2H]- 371.08607 175.7
[M]+ 350.11085 177.0
[M]- 350.11195 177.0
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.