CID 16066760

Glutamyl-beta-ketophosphonate-adenosine

Structural Information

Molecular Formula
C16H23N6O9P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CC(=O)[C@H](CCC(=O)O)N)O)O)O)N
InChI
InChI=1S/C16H23N6O9P/c17-7(1-2-10(24)25)8(23)4-32(28,29)30-3-9-12(26)13(27)16(31-9)22-6-21-11-14(18)19-5-20-15(11)22/h5-7,9,12-13,16,26-27H,1-4,17H2,(H,24,25)(H,28,29)(H2,18,19,20)/t7-,9+,12+,13+,16+/m0/s1
InChIKey
XONBYASEUCHRHI-SWHQBSNRSA-N
Compound name
(4S)-4-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-5-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.1264 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13368 200.5
[M+Na]+ 497.11562 202.4
[M-H]- 473.11912 198.1
[M+NH4]+ 492.16022 202.0
[M+K]+ 513.08956 203.8
[M+H-H2O]+ 457.12366 190.5
[M+HCOO]- 519.12460 214.5
[M+CH3COO]- 533.14025 233.4
[M+Na-2H]- 495.10107 206.9
[M]+ 474.12585 201.3
[M]- 474.12695 201.3
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.