CID 91532

Adenosine-5'-[beta, gamma-methylene]triphosphate

Structural Information

Molecular Formula
C11H18N5O12P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
InChI
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(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
UFZTZBNSLXELAL-IOSLPCCCSA-N
Compound name
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

298
References

288
Patents

505.01648 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.02376 198.0
[M+Na]+ 528.00570 203.2
[M-H]- 504.00920 192.4
[M+NH4]+ 523.05030 197.6
[M+K]+ 543.97964 199.7
[M+H-H2O]+ 488.01374 183.2
[M+HCOO]- 550.01468 200.3
[M+CH3COO]- 564.03033 229.9
[M+Na-2H]- 525.99115 190.5
[M]+ 505.01593 188.7
[M]- 505.01703 188.7
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