CID 146035868

Chebi:192510

Structural Information

Molecular Formula
C18H28N5O8PS2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCC[C@H](CCS)S)O)O)N
InChI
InChI=1S/C18H28N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10(34)5-6-33/h8-11,14-15,18,25-26,33-34H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1
InChIKey
OIIRLKOJPFNMMA-ADUAKINBSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (6R)-6,8-bis(sulfanyl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.1117 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.11898 209.5
[M+Na]+ 560.10092 212.5
[M-H]- 536.10442 207.7
[M+NH4]+ 555.14552 211.6
[M+K]+ 576.07486 211.4
[M+H-H2O]+ 520.10896 201.7
[M+HCOO]- 582.10990 216.6
[M+CH3COO]- 596.12555 238.4
[M+Na-2H]- 558.08637 204.8
[M]+ 537.11115 217.2
[M]- 537.11225 217.2
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.