CID 135622935

Rac-(4r,6r)-4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1h,4h,5h,6h,7h-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrochloride

Structural Information

Molecular Formula
C14H16N4O4
SMILES
CC1=NC=C(C(=C1O)[C@H]2C3=C(C[C@H](N2)C(=O)O)N=CN3)CO
InChI
InChI=1S/C14H16N4O4/c1-6-13(20)10(7(4-19)3-15-6)12-11-8(16-5-17-11)2-9(18-12)14(21)22/h3,5,9,12,18-20H,2,4H2,1H3,(H,16,17)(H,21,22)/t9-,12-/m0/s1
InChIKey
KLRREKPIQIQROK-CABZTGNLSA-N
Compound name
(4S,6S)-4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.11716 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12444 171.9
[M+Na]+ 327.10638 179.5
[M-H]- 303.10988 168.6
[M+NH4]+ 322.15098 180.9
[M+K]+ 343.08032 173.2
[M+H-H2O]+ 287.11442 163.8
[M+HCOO]- 349.11536 180.9
[M+CH3COO]- 363.13101 179.5
[M+Na-2H]- 325.09183 171.4
[M]+ 304.11661 167.2
[M]- 304.11771 167.2
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.