CID 516565

Schembl5967593

Structural Information

Molecular Formula
C16H28N2O4S2
SMILES
CC(C)C(=O)SC[C@@H](C(=O)NCCSC(=O)C(C)(C)C)NC(=O)C
InChI
InChI=1S/C16H28N2O4S2/c1-10(2)14(21)24-9-12(18-11(3)19)13(20)17-7-8-23-15(22)16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
VNTQRTGOWQFWNZ-LBPRGKRZSA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

376.14905 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15633 190.4
[M+Na]+ 399.13827 190.3
[M-H]- 375.14177 188.3
[M+NH4]+ 394.18287 201.5
[M+K]+ 415.11221 187.6
[M+H-H2O]+ 359.14631 183.0
[M+HCOO]- 421.14725 195.2
[M+CH3COO]- 435.16290 221.3
[M+Na-2H]- 397.12372 184.2
[M]+ 376.14850 194.4
[M]- 376.14960 194.4
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