CID 11271129

105996-54-1

Structural Information

Molecular Formula
C12H14F6N2O6S2
SMILES
C(CSSCC[C@@H](C(=O)O)NC(=O)C(F)(F)F)[C@@H](C(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t5-,6-/m0/s1
InChIKey
YAJJPBDKGWHGFJ-WDSKDSINSA-N
Compound name
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.01974 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.02702 191.9
[M+Na]+ 483.00896 188.1
[M+NH4]+ 478.05356 189.2
[M+K]+ 498.98290 187.3
[M-H]- 459.01246 180.2
[M+Na-2H]- 480.99441 185.7
[M]+ 460.01919 187.5
[M]- 460.02029 187.5
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.