CID 3013493

S-[2-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]phenyl] 2,2-dimethylbutanethioate

Structural Information

Molecular Formula
C18H26N2O3S
SMILES
CCC(C)(C)C(=O)SC1=CC=CC=C1C(=O)N[C@@H](C(C)C)C(=O)N
InChI
InChI=1S/C18H26N2O3S/c1-6-18(4,5)17(23)24-13-10-8-7-9-12(13)16(22)20-14(11(2)3)15(19)21/h7-11,14H,6H2,1-5H3,(H2,19,21)(H,20,22)/t14-/m0/s1
InChIKey
BBQNUWAAJAAXHB-AWEZNQCLSA-N
Compound name
S-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] 2,2-dimethylbutanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1664 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17368 185.4
[M+Na]+ 373.15562 187.5
[M-H]- 349.15912 187.4
[M+NH4]+ 368.20022 197.6
[M+K]+ 389.12956 185.1
[M+H-H2O]+ 333.16366 178.1
[M+HCOO]- 395.16460 197.4
[M+CH3COO]- 409.18025 219.5
[M+Na-2H]- 371.14107 180.9
[M]+ 350.16585 186.9
[M]- 350.16695 186.9
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

No patent data available for this compound.