CID 121867

Pyridoxal 5'-diphospho-5'-adenosine

Structural Information

Molecular Formula
C18H22N6O12P2
SMILES
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H22N6O12P2/c1-8-13(26)10(3-25)9(2-20-8)4-33-37(29,30)36-38(31,32)34-5-11-14(27)15(28)18(35-11)24-7-23-12-16(19)21-6-22-17(12)24/h2-3,6-7,11,14-15,18,26-28H,4-5H2,1H3,(H,29,30)(H,31,32)(H2,19,21,22)/t11-,14-,15-,18?/m1/s1
InChIKey
RUIFPEPERZGNCR-HETNKJQDSA-N
Compound name
[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

2
Patents

576.0771 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.08438 216.9
[M+Na]+ 599.06632 222.4
[M+NH4]+ 594.11092 218.6
[M+K]+ 615.04026 221.4
[M-H]- 575.06982 212.6
[M+Na-2H]- 597.05177 217.1
[M]+ 576.07655 216.5
[M]- 576.07765 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe