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
2
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]+ 351.118676 177.7
[M+Na]+ 373.100618 184.1
[M-H]- 349.104124 181.2
[M+NH4]+ 368.145223 185.6
[M+K]+ 389.074558 181.9
[M+H-H2O]+ 333.108660 169.5
[M+HCOO]- 395.109601 190.0
[M+CH3COO]- 409.125251 204.5
[M+Na-2H]- 371.086066 175.7
[M]+ 350.11085142 177.0
[M]- 350.11194858 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.