CID 10571876

Chembl131964

Structural Information

Molecular Formula
C16H26F3N3O4
SMILES
CC(C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CC(C)(C)C
InChI
InChI=1S/C16H26F3N3O4/c1-9(13(25)16(17,18)19)20-14(26)10(7-12(24)22(5)6)21-11(23)8-15(2,3)4/h9-10H,7-8H2,1-6H3,(H,20,26)(H,21,23)/t9?,10-/m0/s1
InChIKey
RYPQAUZMNUNAKO-AXDSSHIGSA-N
Compound name
(2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

381.18753 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.19481 185.6
[M+Na]+ 404.17675 206.5
[M-H]- 380.18025 203.3
[M+NH4]+ 399.22135 204.3
[M+K]+ 420.15069 189.0
[M+H-H2O]+ 364.18479 177.1
[M+HCOO]- 426.18573 191.7
[M+CH3COO]- 440.20138 230.6
[M+Na-2H]- 402.16220 181.4
[M]+ 381.18698 186.5
[M]- 381.18808 186.5
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