CID 656756

O-hexanoyl-adnosine monophosphate

Structural Information

Molecular Formula
C16H24N5O8P
SMILES
CCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C16H24N5O8P/c1-2-3-4-5-10(22)29-30(25,26)27-6-9-12(23)13(24)16(28-9)21-8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,2-6H2,1H3,(H,25,26)(H2,17,18,19)/t9-,12-,13-,16-/m1/s1
InChIKey
CTEJAJOBMJUFFB-RVXWVPLUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.13626 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.14354 198.6
[M+Na]+ 468.12548 203.1
[M-H]- 444.12898 197.5
[M+NH4]+ 463.17008 203.1
[M+K]+ 484.09942 203.1
[M+H-H2O]+ 428.13352 188.2
[M+HCOO]- 490.13446 215.3
[M+CH3COO]- 504.15011 225.2
[M+Na-2H]- 466.11093 195.7
[M]+ 445.13571 203.3
[M]- 445.13681 203.3
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.