CID 53474955

2''-o-crotonyl-adp-d-ribose

Structural Information

Molecular Formula
C19H27N5O15P2
SMILES
C/C=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/c1-2-3-10(25)38-15-13(27)9(37-19(15)29)5-35-41(32,33)39-40(30,31)34-4-8-12(26)14(28)18(36-8)24-7-23-11-16(20)21-6-22-17(11)24/h2-3,6-9,12-15,18-19,26-29H,4-5H2,1H3,(H,30,31)(H,32,33)(H2,20,21,22)/b3-2+/t8-,9-,12-,13-,14-,15-,18-,19?/m1/s1
InChIKey
HWEPUSWATFRHSJ-UDCOKLPCSA-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] (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.0979 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.10518 223.8
[M+Na]+ 650.08712 229.0
[M+NH4]+ 645.13172 225.5
[M+K]+ 666.06106 228.4
[M-H]- 626.09062 219.3
[M+Na-2H]- 648.07257 222.9
[M]+ 627.09735 223.5
[M]- 627.09845 223.5
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.