CID 6438632

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

Structural Information

Molecular Formula

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

1
Annotation Hits: 5
References: 4
Patents: 379.16043 Da
Monoisotopic Mass: -5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

Patent stripe