CID 439741

3-adp-glycerate(3-)

Structural Information

Molecular Formula
C13H19N5O13P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N
InChI
InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1
InChIKey
APVQTUURIRQYIT-NRJACJQQSA-N
Compound name
3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0455 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.05278 201.0
[M+Na]+ 538.03472 204.1
[M-H]- 514.03822 195.1
[M+NH4]+ 533.07932 200.4
[M+K]+ 554.00866 201.6
[M+H-H2O]+ 498.04276 185.4
[M+HCOO]- 560.04370 202.9
[M+CH3COO]- 574.05935 232.6
[M+Na-2H]- 536.02017 197.1
[M]+ 515.04495 197.5
[M]- 515.04605 197.5
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.