CID 6438632

(6e)-2,5-diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoic acid

Structural Information

Molecular Formula
C15H21N7O5
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(/C(=C\C(CCC(C(=O)O)N)N)/O3)O)O)N
InChI
InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/b8-3+
InChIKey
YNKCTZQHSHSLNN-FPYGCLRLSA-N
Compound name
(6E)-2,5-diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

379.16043 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16771 185.7
[M+Na]+ 402.14965 191.0
[M-H]- 378.15315 185.7
[M+NH4]+ 397.19425 191.8
[M+K]+ 418.12359 188.5
[M+H-H2O]+ 362.15769 177.3
[M+HCOO]- 424.15863 198.6
[M+CH3COO]- 438.17428 220.7
[M+Na-2H]- 400.13510 182.3
[M]+ 379.15988 182.6
[M]- 379.16098 182.6
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

No patent data available for this compound.