PubChemLite - S-adenosyl-4-methylthio-2-oxobutanoate (C15H20N5O6S)

Structural Information

Molecular Formula

SMILES

C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1

InChIKey

UOKVQQMBGVMXPU-CJPDYEHRSA-O

Compound name

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(3-carboxy-3-oxopropyl)-methylsulfanium

Related CIDs

2D Structure

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]+	399.12071	186.2
[M+Na]+	421.10265	192.6
[M-H]-	397.10615	187.0
[M+NH4]+	416.14725	193.0
[M+K]+	437.07659	184.7
[M+H-H2O]+	381.11069	182.3
[M+HCOO]-	443.11163	193.5
[M+CH3COO]-	457.12728	208.5
[M+Na-2H]-	419.08810	185.0
[M]+	398.11288	188.3
[M]-	398.11398	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.12071

186.2

[M+Na]+

421.10265

192.6

[M-H]-

397.10615

187.0

[M+NH4]+

416.14725

193.0

[M+K]+

437.07659

184.7

[M+H-H2O]+

381.11069

182.3

[M+HCOO]-

443.11163

193.5

[M+CH3COO]-

457.12728

208.5

[M+Na-2H]-

419.08810

185.0

[M]+

398.11288

188.3

[M]-

398.11398

188.3

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

S-adenosyl-4-methylthio-2-oxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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