CID 439155

S-adenosylhomocysteine

Structural Information

Molecular Formula
C14H20N6O5S
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

compound 2d structure
8
Annotation Hits

2276
References

9198
Patents

384.12158 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.