CID 10721405

Chembl130432

Structural Information

Molecular Formula
C24H40F3N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)NC(=O)C
InChI
InChI=1S/C24H40F3N5O6/c1-12(2)18(29-14(4)33)22(38)31-16(11-23(5,6)7)21(37)30-15(10-17(34)32(8)9)20(36)28-13(3)19(35)24(25,26)27/h12-13,15-16,18H,10-11H2,1-9H3,(H,28,36)(H,29,33)(H,30,37)(H,31,38)/t13?,15-,16-,18-/m0/s1
InChIKey
DORYEHIVUYWMHP-XGSMPJOYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-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

551.2931 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.30038 214.6
[M+Na]+ 574.28232 232.7
[M-H]- 550.28582 237.2
[M+NH4]+ 569.32692 235.2
[M+K]+ 590.25626 232.1
[M+H-H2O]+ 534.29036 215.3
[M+HCOO]- 596.29130 198.7
[M+CH3COO]- 610.30695 268.9
[M+Na-2H]- 572.26777 212.4
[M]+ 551.29255 206.4
[M]- 551.29365 206.4
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