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]+ 269.062426 158.0
[M+Na]+ 291.044368 159.8
[M-H]- 267.047874 152.8
[M+NH4]+ 286.088973 171.1
[M+K]+ 307.018308 156.4
[M+H-H2O]+ 251.052410 151.6
[M+HCOO]- 313.053351 162.5
[M+CH3COO]- 327.069001 195.8
[M+Na-2H]- 289.029816 153.9
[M]+ 268.05460142 156.1
[M]- 268.05569858 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

literature stripe

Patent stripe

patents stripe