CID 440201

2,3-dihydroxybenzoyl 5'-adenylate

Structural Information

Molecular Formula
C17H18N5O10P
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1
InChIKey
ULPVJDOMCRTJSN-RVXWVPLUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,3-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

483.07913 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.08641 204.1
[M+Na]+ 506.06835 210.2
[M+NH4]+ 501.11295 202.9
[M+K]+ 522.04229 217.2
[M-H]- 482.07185 202.3
[M+Na-2H]- 504.05380 202.8
[M]+ 483.07858 203.4
[M]- 483.07968 203.4
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

patents stripe