CID 440083

3-adp-2-phosphoglycerate

Structural Information

Molecular Formula
C13H20N5O16P3
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)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1
InChIKey
FNEVPPRBJBZTAF-MDSCUQPFSA-N
Compound name
3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.0118 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.01908 207.3
[M+Na]+ 618.00102 210.7
[M-H]- 594.00452 203.4
[M+NH4]+ 613.04562 206.8
[M+K]+ 633.97496 207.4
[M+H-H2O]+ 578.00906 192.3
[M+HCOO]- 640.01000 209.3
[M+CH3COO]- 654.02565 245.3
[M+Na-2H]- 615.98647 202.0
[M]+ 595.01125 198.9
[M]- 595.01235 198.9
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.