PubChemLite - S-adenosylhomocysteine (C14H20N6O5S)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N

InChI

InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

InChIKey

ZJUKTBDSGOFHSH-WFMPWKQPSA-N

Compound name

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

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]+	385.12886	183.8
[M+Na]+	407.11080	190.8
[M-H]-	383.11430	183.9
[M+NH4]+	402.15540	191.2
[M+K]+	423.08474	187.6
[M+H-H2O]+	367.11884	177.0
[M+HCOO]-	429.11978	192.8
[M+CH3COO]-	443.13543	215.9
[M+Na-2H]-	405.09625	180.4
[M]+	384.12103	185.7
[M]-	384.12213	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.12886

183.8

[M+Na]+

407.11080

190.8

[M-H]-

383.11430

183.9

[M+NH4]+

402.15540

191.2

[M+K]+

423.08474

187.6

[M+H-H2O]+

367.11884

177.0

[M+HCOO]-

429.11978

192.8

[M+CH3COO]-

443.13543

215.9

[M+Na-2H]-

405.09625

180.4

[M]+

384.12103

185.7

[M]-

384.12213

185.7

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

S-adenosylhomocysteine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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