CID 91972246

2''-o-glutaryl-adp-d-ribose(3-)

Structural Information

Molecular Formula
C20H29N5O17P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCCC(=O)O)O)O)O)N
InChI
InChI=1S/C20H29N5O17P2/c21-17-12-18(23-6-22-17)25(7-24-12)19-15(31)13(29)8(39-19)4-37-43(33,34)42-44(35,36)38-5-9-14(30)16(20(32)40-9)41-11(28)3-1-2-10(26)27/h6-9,13-16,19-20,29-32H,1-5H2,(H,26,27)(H,33,34)(H,35,36)(H2,21,22,23)/t8-,9-,13-,14-,15-,16-,19-,20?/m1/s1
InChIKey
YKONEZRCCFZUGL-GCGJIVQHSA-N
Compound name
5-[(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]oxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.1034 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.11068 231.4
[M+Na]+ 696.09262 237.0
[M+NH4]+ 691.13722 233.6
[M+K]+ 712.06656 236.3
[M-H]- 672.09612 227.6
[M+Na-2H]- 694.07807 231.8
[M]+ 673.10285 231.7
[M]- 673.10395 231.7
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.