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 221.5
[M+Na]+ 668.06132 223.3
[M-H]- 644.06482 217.5
[M+NH4]+ 663.10592 221.0
[M+K]+ 684.03526 225.8
[M+H-H2O]+ 628.06936 208.4
[M+HCOO]- 690.07030 223.0
[M+CH3COO]- 704.08595 227.2
[M+Na-2H]- 666.04677 216.9
[M]+ 645.07155 215.7
[M]- 645.07265 215.7
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.