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]+ 628.105176 221.5
[M+Na]+ 650.087118 224.4
[M-H]- 626.090624 216.8
[M+NH4]+ 645.131723 221.2
[M+K]+ 666.061058 226.2
[M+H-H2O]+ 610.095160 208.4
[M+HCOO]- 672.096101 223.2
[M+CH3COO]- 686.111751 227.4
[M+Na-2H]- 648.072566 216.1
[M]+ 627.09735142 215.5
[M]- 627.09844858 215.5
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.