CID 161257

18840-45-4

Structural Information

Molecular Formula
C8H16N2O4S2
SMILES
CC(C)([C@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
InChI
InChI=1S/C8H16N2O4S2/c1-8(2,5(10)7(13)14)16-15-3-4(9)6(11)12/h4-5H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t4-,5-/m0/s1
InChIKey
BOTADXJBFXFSLA-WHFBIAKZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

8
Patents

268.05515 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06243 158.0
[M+Na]+ 291.04437 159.8
[M-H]- 267.04787 152.8
[M+NH4]+ 286.08897 171.1
[M+K]+ 307.01831 156.4
[M+H-H2O]+ 251.05241 151.6
[M+HCOO]- 313.05335 162.5
[M+CH3COO]- 327.06900 195.8
[M+Na-2H]- 289.02982 153.9
[M]+ 268.05460 156.1
[M]- 268.05570 156.1
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.