CID 3013494

Nsc727648

Structural Information

Molecular Formula
C19H28N2O3S
SMILES
CCC(C)(C)C(=O)SC1=CC=CC=C1C(=O)N[C@@H](CC(C)C)C(=O)N
InChI
InChI=1S/C19H28N2O3S/c1-6-19(4,5)18(24)25-15-10-8-7-9-13(15)17(23)21-14(16(20)22)11-12(2)3/h7-10,12,14H,6,11H2,1-5H3,(H2,20,22)(H,21,23)/t14-/m0/s1
InChIKey
VGGNHSFGGUJKIO-AWEZNQCLSA-N
Compound name
S-[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl] 2,2-dimethylbutanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.18207 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18935 189.8
[M+Na]+ 387.17129 191.5
[M-H]- 363.17479 191.6
[M+NH4]+ 382.21589 201.5
[M+K]+ 403.14523 188.9
[M+H-H2O]+ 347.17933 182.3
[M+HCOO]- 409.18027 201.5
[M+CH3COO]- 423.19592 222.4
[M+Na-2H]- 385.15674 184.8
[M]+ 364.18152 191.7
[M]- 364.18262 191.7
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

No patent data available for this compound.