CID 516556

Chembl301737

Structural Information

Molecular Formula
C12H22N2O3S2
SMILES
CC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C(C)(C)C
InChI
InChI=1S/C12H22N2O3S2/c1-8(15)14-9(7-18)10(16)13-5-6-19-11(17)12(2,3)4/h9,18H,5-7H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey
RJQQUWMMKDXXLV-VIFPVBQESA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

306.10718 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11446 172.2
[M+Na]+ 329.09640 174.3
[M-H]- 305.09990 170.8
[M+NH4]+ 324.14100 186.5
[M+K]+ 345.07034 171.3
[M+H-H2O]+ 289.10444 165.2
[M+HCOO]- 351.10538 179.8
[M+CH3COO]- 365.12103 207.4
[M+Na-2H]- 327.08185 168.9
[M]+ 306.10663 175.2
[M]- 306.10773 175.2
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