CID 446994

S-(d-carboxybutyl)-l-homocysteine

Structural Information

Molecular Formula
C9H17NO4S
SMILES
C(CCSCC[C@@H](C(=O)O)N)CC(=O)O
InChI
InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey
BMONDXDFXRPNKQ-ZETCQYMHSA-N
Compound name
5-[(3S)-3-amino-3-carboxypropyl]sulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

235.08783 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09511 154.2
[M+Na]+ 258.07705 157.5
[M-H]- 234.08055 150.3
[M+NH4]+ 253.12165 169.8
[M+K]+ 274.05099 155.2
[M+H-H2O]+ 218.08509 148.1
[M+HCOO]- 280.08603 166.9
[M+CH3COO]- 294.10168 188.0
[M+Na-2H]- 256.06250 151.3
[M]+ 235.08728 155.3
[M]- 235.08838 155.3
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.