CID 10554998

Chembl132772

Structural Information

Molecular Formula
C23H36F3N5O8
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)NC(=O)C
InChI
InChI=1S/C23H36F3N5O8/c1-10(2)15(28-12(4)32)19(36)30-16(22(5,6)21(38)39)20(37)29-13(9-14(33)31(7)8)18(35)27-11(3)17(34)23(24,25)26/h10-11,13,15-16H,9H2,1-8H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)(H,38,39)/t11?,13-,15-,16+/m0/s1
InChIKey
MANHQLHVXWYMAQ-OGTVBQDBSA-N
Compound name
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

567.2516 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25888 208.7
[M+Na]+ 590.24082 225.7
[M-H]- 566.24432 233.6
[M+NH4]+ 585.28542 230.0
[M+K]+ 606.21476 225.1
[M+H-H2O]+ 550.24886 209.2
[M+HCOO]- 612.24980 189.9
[M+CH3COO]- 626.26545 269.1
[M+Na-2H]- 588.22627 206.9
[M]+ 567.25105 200.6
[M]- 567.25215 200.6
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