CID 25245990

Adp ribose 1'',2''-cyclic phosphate

Structural Information

Molecular Formula
C15H22N5O16P3
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]5C(O4)OP(=O)(O5)O)O)O)O)N
InChI
InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1
InChIKey
NPSPRYXPOGPCPM-TYASJMOZSA-N
Compound name
[[(5R,6R,6aR)-2,6-dihydroxy-2-oxo-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

6
Patents

621.02747 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.03475 208.0
[M+Na]+ 644.01669 210.6
[M-H]- 620.02019 204.9
[M+NH4]+ 639.06129 208.3
[M+K]+ 659.99063 218.7
[M+H-H2O]+ 604.02473 200.9
[M+HCOO]- 666.02567 210.6
[M+CH3COO]- 680.04132 215.1
[M+Na-2H]- 642.00214 199.5
[M]+ 621.02692 197.2
[M]- 621.02802 197.2
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.