CID 516568

Schembl5967589

Structural Information

Molecular Formula
C18H24N2O4S2
SMILES
CC(C)C(=O)SC[C@@H](C(=O)NCCSC(=O)C1=CC=CC=C1)NC(=O)C
InChI
InChI=1S/C18H24N2O4S2/c1-12(2)17(23)26-11-15(20-13(3)21)16(22)19-9-10-25-18(24)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey
IQIFGHMASHDYTG-HNNXBMFYSA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

396.11774 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12502 194.3
[M+Na]+ 419.10696 194.4
[M-H]- 395.11046 195.2
[M+NH4]+ 414.15156 204.1
[M+K]+ 435.08090 190.4
[M+H-H2O]+ 379.11500 185.7
[M+HCOO]- 441.11594 201.6
[M+CH3COO]- 455.13159 223.2
[M+Na-2H]- 417.09241 188.9
[M]+ 396.11719 197.3
[M]- 396.11829 197.3
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