CID 9906720

Sa-6541

Structural Information

Molecular Formula
C16H24N2O3S2
SMILES
C[C@H](CS)C(=O)N[C@@H](CSCC1=CC=C(C=C1)N(C)C)C(=O)O
InChI
InChI=1S/C16H24N2O3S2/c1-11(8-22)15(19)17-14(16(20)21)10-23-9-12-4-6-13(7-5-12)18(2)3/h4-7,11,14,22H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t11-,14+/m1/s1
InChIKey
HLSVAMGQMKPXOP-RISCZKNCSA-N
Compound name
(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

356.12283 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13011 180.5
[M+Na]+ 379.11205 186.0
[M+NH4]+ 374.15665 185.9
[M+K]+ 395.08599 179.4
[M-H]- 355.11555 181.1
[M+Na-2H]- 377.09750 182.4
[M]+ 356.12228 181.9
[M]- 356.12338 181.9
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