CID 452854

Adenosine,adenosine,cordycepin

Structural Information

Molecular Formula
C30H37N15O15P2
SMILES
C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)CO)O)O
InChI
InChI=1S/C30H37N15O15P2/c31-22-15-25(37-5-34-22)43(8-40-15)28-12(47)1-11(56-28)3-54-61(50,51)60-21-19(49)14(58-30(21)45-10-42-17-24(33)36-7-39-27(17)45)4-55-62(52,53)59-20-18(48)13(2-46)57-29(20)44-9-41-16-23(32)35-6-38-26(16)44/h5-14,18-21,28-30,46-49H,1-4H2,(H,50,51)(H,52,53)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)
InChIKey
KCQMYAKJSYILBN-UHFFFAOYSA-N
Compound name
[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

909.2069 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.21418 236.5
[M+Na]+ 932.19612 243.4
[M-H]- 908.19962 225.7
[M+NH4]+ 927.24072 236.3
[M+K]+ 948.17006 246.2
[M+H-H2O]+ 892.20416 224.6
[M+HCOO]- 954.20510 237.4
[M+CH3COO]- 968.22075 240.5
[M+Na-2H]- 930.18157 215.7
[M]+ 909.20635 242.6
[M]- 909.20745 242.6
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.