PubChemLite - S-adenosylmethioninamine (C14H23N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1

InChIKey

ZUNBITIXDCPNSD-LSRJEVITSA-N

Compound name

3-aminopropyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-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]+	356.16252	177.1
[M+Na]+	378.14446	185.0
[M-H]-	354.14796	178.6
[M+NH4]+	373.18906	186.6
[M+K]+	394.11840	175.5
[M+H-H2O]+	338.15250	172.4
[M+HCOO]-	400.15344	187.8
[M+CH3COO]-	414.16909	205.4
[M+Na-2H]-	376.12991	177.6
[M]+	355.15469	177.6
[M]-	355.15579	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.16252

177.1

[M+Na]+

378.14446

185.0

[M-H]-

354.14796

178.6

[M+NH4]+

373.18906

186.6

[M+K]+

394.11840

175.5

[M+H-H2O]+

338.15250

172.4

[M+HCOO]-

400.15344

187.8

[M+CH3COO]-

414.16909

205.4

[M+Na-2H]-

376.12991

177.6

[M]+

355.15469

177.6

[M]-

355.15579

177.6

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

S-adenosylmethioninamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe