CID 91972249

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

Structural Information

Molecular Formula
C18H25N5O17P2
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)CC(=O)O)O)O)O)N
InChI
InChI=1S/C18H25N5O17P2/c19-15-10-16(21-4-20-15)23(5-22-10)17-13(29)11(27)6(37-17)2-35-41(31,32)40-42(33,34)36-3-7-12(28)14(18(30)38-7)39-9(26)1-8(24)25/h4-7,11-14,17-18,27-30H,1-3H2,(H,24,25)(H,31,32)(H,33,34)(H2,19,20,21)/t6-,7-,11-,12-,13-,14-,17-,18?/m1/s1
InChIKey
MGHFTDDAANKBKA-IQSXCWIYSA-N
Compound name
3-[(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-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.0721 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.07938 225.0
[M+Na]+ 668.06132 230.6
[M+NH4]+ 663.10592 227.2
[M+K]+ 684.03526 230.2
[M-H]- 644.06482 221.0
[M+Na-2H]- 666.04677 225.5
[M]+ 645.07155 225.2
[M]- 645.07265 225.2
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.