CID 53477567

L-homolanthionine

Structural Information

Molecular Formula
C8H16N2O4S
SMILES
C(CSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C8H16N2O4S/c9-5(7(11)12)1-3-15-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKey
MBEPFGPQVBIIES-WDSKDSINSA-N
Compound name
(2S)-2-amino-4-[(3S)-3-amino-3-carboxypropyl]sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

185
Patents

236.08308 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09036 153.6
[M+Na]+ 259.07230 156.0
[M-H]- 235.07580 149.1
[M+NH4]+ 254.11690 168.2
[M+K]+ 275.04624 154.1
[M+H-H2O]+ 219.08034 147.0
[M+HCOO]- 281.08128 165.8
[M+CH3COO]- 295.09693 190.9
[M+Na-2H]- 257.05775 149.4
[M]+ 236.08253 151.6
[M]- 236.08363 151.6
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