CID 53477910

(2s)-2-amino-6-[[(3s,4r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-oxohexanoic acid

Structural Information

Molecular Formula
C16H23N6O10P
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H](C(O3)COP(=O)(O)OC(=O)CCC[C@@H](C(=O)O)N)O)O)N
InChI
InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15?/m0/s1
InChIKey
POJWEBKSMOTPNS-ILUWSIKFSA-N
Compound name
(2S)-2-amino-6-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.12134 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.12862 206.5
[M+Na]+ 513.11056 209.0
[M-H]- 489.11406 199.7
[M+NH4]+ 508.15516 206.1
[M+K]+ 529.08450 207.8
[M+H-H2O]+ 473.11860 190.9
[M+HCOO]- 535.11954 208.4
[M+CH3COO]- 549.13519 235.3
[M+Na-2H]- 511.09601 208.1
[M]+ 490.12079 212.2
[M]- 490.12189 212.2
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.