CID 168007674

Chebi:194486

Structural Information

Molecular Formula
C15H22N5O13P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([CH+]O4)O)O)O)O)N
InChI
InChI=1S/C15H21N5O13P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(24)11(23)8(32-15)3-31-35(27,28)33-34(25,26)30-2-7-10(22)6(21)1-29-7/h1,4-8,10-12,15,21-24H,2-3H2,(H3-,16,17,18,25,26,27,28)/p+1/t6-,7+,8+,10-,11+,12+,15+/m0/s1
InChIKey
KSCHUVRNGRNNEZ-AOOZFPJJSA-O
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-3,4-dihydroxy-2,3,4,5-tetrahydrofuran-5-ylium-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.0689 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.07618 209.9
[M+Na]+ 565.05812 215.6
[M-H]- 541.06162 203.6
[M+NH4]+ 560.10272 210.9
[M+K]+ 581.03206 217.7
[M+H-H2O]+ 525.06616 198.2
[M+HCOO]- 587.06710 213.2
[M+CH3COO]- 601.08275 229.8
[M+Na-2H]- 563.04357 205.7
[M]+ 542.06835 215.6
[M]- 542.06945 215.6
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.