CID 123131542

Beta gamma-methylene-atp

Structural Information

Molecular Formula
C11H18N5O14P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCOP(=O)(O)O)O)O)N
InChI
InChI=1S/C11H18N5O14P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-26-32(22,23)30-33(24,25)28-4-27-31(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey
VEALUEQCXCEZHU-IOSLPCCCSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphonooxymethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.0063 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.01358 201.7
[M+Na]+ 559.99552 206.9
[M+NH4]+ 555.04012 202.9
[M+K]+ 575.96946 205.6
[M-H]- 535.99902 196.4
[M+Na-2H]- 557.98097 198.5
[M]+ 537.00575 200.6
[M]- 537.00685 200.6
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.