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]+ 484.08641 200.2
[M+Na]+ 506.06835 204.7
[M-H]- 482.07185 201.2
[M+NH4]+ 501.11295 201.3
[M+K]+ 522.04229 205.4
[M+H-H2O]+ 466.07639 189.9
[M+HCOO]- 528.07733 214.8
[M+CH3COO]- 542.09298 229.4
[M+Na-2H]- 504.05380 203.1
[M]+ 483.07858 202.6
[M]- 483.07968 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.