CID 9578117

Isoniazid glucuronate sodium dihydrate

Structural Information

Molecular Formula
C12H15N3O7
SMILES
C1=CN=CC=C1C(=O)N/N=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
InChI
InChI=1S/C12H15N3O7/c16-7(8(17)9(18)10(19)12(21)22)5-14-15-11(20)6-1-3-13-4-2-6/h1-5,7-10,16-19H,(H,15,20)(H,21,22)/b14-5+/t7-,8+,9-,10-/m0/s1
InChIKey
WREFPPXAWHSISP-PBJGZRIOSA-N
Compound name
(2S,3S,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-(pyridine-4-carbonylhydrazinylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.091 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.098276 166.5
[M+Na]+ 336.080218 167.5
[M-H]- 312.083724 162.8
[M+NH4]+ 331.124823 174.9
[M+K]+ 352.054158 167.6
[M+H-H2O]+ 296.088260 158.6
[M+HCOO]- 358.089201 180.9
[M+CH3COO]- 372.104851 201.4
[M+Na-2H]- 334.065666 165.2
[M]+ 313.09045142 162.9
[M]- 313.09154858 162.9
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.