CID 5274399

6h-purin-6-imine, 1,9-dihydro-1-[[2-(methoxycarbonyl)phenyl]methoxy]-9-b-d-ribofuranosyl-, conjugate monoacid

Structural Information

Molecular Formula
C19H22N5O7
SMILES
COC(=O)C1=CC=CC=C1CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C19H21N5O7/c1-29-19(28)11-5-3-2-4-10(11)7-30-24-9-22-17-13(16(24)20)21-8-23(17)18-15(27)14(26)12(6-25)31-18/h2-5,8-9,12,14-15,18,20,25-27H,6-7H2,1H3/p+1/t12-,14-,15-,18-/m1/s1
InChIKey
AONRJLPTHQXSSV-SCFUHWHPSA-O
Compound name
methyl 2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-1-ium-1-yl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.15192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.15920 198.0
[M+Na]+ 455.14114 205.1
[M-H]- 431.14464 202.6
[M+NH4]+ 450.18574 202.6
[M+K]+ 471.11508 196.9
[M+H-H2O]+ 415.14918 191.4
[M+HCOO]- 477.15012 211.3
[M+CH3COO]- 491.16577 216.5
[M+Na-2H]- 453.12659 199.1
[M]+ 432.15137 200.6
[M]- 432.15247 200.6
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.