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]+ 236.095106 154.2
[M+Na]+ 258.077048 157.5
[M-H]- 234.080554 150.3
[M+NH4]+ 253.121653 169.8
[M+K]+ 274.050988 155.2
[M+H-H2O]+ 218.085090 148.1
[M+HCOO]- 280.086031 166.9
[M+CH3COO]- 294.101681 188.0
[M+Na-2H]- 256.062496 151.3
[M]+ 235.08728142 155.3
[M]- 235.08837858 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

literature stripe

Patent stripe

patents stripe