CID 446443

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

Structural Information

Molecular Formula
C11H19N5O15P4
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)OP(=O)(O)O)O)O)O)N
InChI
InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKey
ARRGHMSEJJFDME-IOSLPCCCSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.9828 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.99008 204.9
[M+Na]+ 607.97202 210.5
[M-H]- 583.97552 201.3
[M+NH4]+ 603.01662 204.8
[M+K]+ 623.94596 206.1
[M+H-H2O]+ 567.98006 190.8
[M+HCOO]- 629.98100 207.4
[M+CH3COO]- 643.99665 242.5
[M+Na-2H]- 605.95747 196.4
[M]+ 584.98225 191.2
[M]- 584.98335 191.2
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

No patent data available for this compound.