CID 176454238

Chebi:234234

Structural Information

Molecular Formula
C19H27N5O15P2
SMILES
CC(=C)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
InChI
InChI=1S/C19H27N5O15P2/c1-7(2)18(28)38-14-12(26)9(37-19(14)29)4-35-41(32,33)39-40(30,31)34-3-8-11(25)13(27)17(36-8)24-6-23-10-15(20)21-5-22-16(10)24/h5-6,8-9,11-14,17,19,25-27,29H,1,3-4H2,2H3,(H,30,31)(H,32,33)(H2,20,21,22)/t8-,9-,11-,12-,13-,14-,17-,19?/m1/s1
InChIKey
KBBLRQXVUXQUSN-XOFPGRDVSA-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] 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.0979 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.10518 220.7
[M+Na]+ 650.08712 223.4
[M-H]- 626.09062 216.9
[M+NH4]+ 645.13172 220.6
[M+K]+ 666.06106 225.0
[M+H-H2O]+ 610.09516 207.4
[M+HCOO]- 672.09610 222.7
[M+CH3COO]- 686.11175 226.9
[M+Na-2H]- 648.07257 216.5
[M]+ 627.09735 217.0
[M]- 627.09845 217.0
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.