CID 94231

Adenylyl-(3'-5')-adenosine

Structural Information

Molecular Formula
C20H25N10O10P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)CO)O)O)N
InChI
InChI=1S/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(39-19)2-37-41(35,36)40-14-7(1-31)38-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
UYSXBCQACJTYFS-XPWFQUROSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

32
Patents

596.1493 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.15658 216.0
[M+Na]+ 619.13852 220.9
[M-H]- 595.14202 204.8
[M+NH4]+ 614.18312 215.2
[M+K]+ 635.11246 223.2
[M+H-H2O]+ 579.14656 201.4
[M+HCOO]- 641.14750 217.0
[M+CH3COO]- 655.16315 221.1
[M+Na-2H]- 617.12397 201.4
[M]+ 596.14875 220.1
[M]- 596.14985 220.1
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.