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 205.6
[M+Na]+ 565.05812 210.7
[M+NH4]+ 560.10272 207.0
[M+K]+ 581.03206 210.7
[M-H]- 541.06162 200.5
[M+Na-2H]- 563.04357 203.1
[M]+ 542.06835 204.8
[M]- 542.06945 204.8
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.