CID 44237300

3,4-dihydroxybenzoyl-5'-amp

Structural Information

Molecular Formula
C17H18N5O10P
SMILES
C1=CC(=C(C=C1C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O
InChI
InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChIKey
YDVDHHNNOYDHLY-XNIJJKJLSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3,4-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.07913 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.086406 200.2
[M+Na]+ 506.068348 204.7
[M-H]- 482.071854 201.2
[M+NH4]+ 501.112953 201.3
[M+K]+ 522.042288 205.4
[M+H-H2O]+ 466.076390 189.9
[M+HCOO]- 528.077331 214.8
[M+CH3COO]- 542.092981 229.4
[M+Na-2H]- 504.053796 203.1
[M]+ 483.07858142 202.6
[M]- 483.07967858 202.6
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.