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

literature stripe

Patent stripe

patents stripe