CID 171666198

Chebi:231484

Structural Information

Molecular Formula
C18H27N5O16P2
SMILES
C[C@@H](C(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O
InChI
InChI=1S/C18H27N5O16P2/c1-6(24)17(28)38-13-11(26)8(37-18(13)29)3-35-41(32,33)39-40(30,31)34-2-7-10(25)12(27)16(36-7)23-5-22-9-14(19)20-4-21-15(9)23/h4-8,10-13,16,18,24-27,29H,2-3H2,1H3,(H,30,31)(H,32,33)(H2,19,20,21)/t6-,7+,8+,10+,11+,12+,13+,16+,18?/m0/s1
InChIKey
ALAHXTYGLZVNGC-QYUSWSHGSA-N
Compound name
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] (2S)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.0928 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.10008 223.9
[M+Na]+ 654.08202 229.4
[M+NH4]+ 649.12662 226.0
[M+K]+ 670.05596 229.0
[M-H]- 630.08552 219.8
[M+Na-2H]- 652.06747 223.9
[M]+ 631.09225 224.0
[M]- 631.09335 224.0
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.