CID 9578117

Nsc-54041

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

2
Patents

313.091 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09828 166.5
[M+Na]+ 336.08022 167.5
[M-H]- 312.08372 162.8
[M+NH4]+ 331.12482 174.9
[M+K]+ 352.05416 167.6
[M+H-H2O]+ 296.08826 158.6
[M+HCOO]- 358.08920 180.9
[M+CH3COO]- 372.10485 201.4
[M+Na-2H]- 334.06567 165.2
[M]+ 313.09045 162.9
[M]- 313.09155 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.