CID 516566

Schembl5967631

Structural Information

Molecular Formula
C17H30N2O4S2
SMILES
CC(=O)N[C@@H](CSC(=O)C(C)(C)C)C(=O)NCCSC(=O)C(C)(C)C
InChI
InChI=1S/C17H30N2O4S2/c1-11(20)19-12(10-25-15(23)17(5,6)7)13(21)18-8-9-24-14(22)16(2,3)4/h12H,8-10H2,1-7H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKey
AYEKSFFTIBAJJE-LBPRGKRZSA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-(2,2-dimethylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

390.1647 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17198 193.8
[M+Na]+ 413.15392 193.9
[M-H]- 389.15742 191.7
[M+NH4]+ 408.19852 204.6
[M+K]+ 429.12786 191.1
[M+H-H2O]+ 373.16196 186.8
[M+HCOO]- 435.16290 198.0
[M+CH3COO]- 449.17855 222.9
[M+Na-2H]- 411.13937 189.5
[M]+ 390.16415 198.1
[M]- 390.16525 198.1
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