CID 3491288

Adenylyl-adenylyl-adenosine

Structural Information

Molecular Formula
C30H37N15O16P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)CO)O)O)N
InChI
InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)
InChIKey
CUJKPTPMTCNOKC-UHFFFAOYSA-N
Compound name
[5-(6-aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

925.2018 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.20908 241.0
[M+Na]+ 948.19102 247.8
[M-H]- 924.19452 230.4
[M+NH4]+ 943.23562 240.8
[M+K]+ 964.16496 250.7
[M+H-H2O]+ 908.19906 229.5
[M+HCOO]- 970.20000 241.8
[M+CH3COO]- 984.21565 244.8
[M+Na-2H]- 946.17647 220.7
[M]+ 925.20125 246.6
[M]- 925.20235 246.6
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