CID 446491

Mono-[3,4-dihydroxy-5-(5-methyl-benzoimidazol-1-yl)-tetrahydor-furan-2-ylmethyl] ester

Structural Information

Molecular Formula
C13H17N2O7P
SMILES
CC1=CC2=C(C=C1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI
InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1
InChIKey
HGUDFQQPANTQEU-LPWJVIDDSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.07733 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08461 174.5
[M+Na]+ 367.06655 182.0
[M-H]- 343.07005 175.2
[M+NH4]+ 362.11115 186.2
[M+K]+ 383.04049 180.9
[M+H-H2O]+ 327.07459 166.5
[M+HCOO]- 389.07553 193.8
[M+CH3COO]- 403.09118 201.5
[M+Na-2H]- 365.05200 173.7
[M]+ 344.07678 177.6
[M]- 344.07788 177.6
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

patents stripe