CID 10530197

Chembl341195

Structural Information

Molecular Formula
C25H35F3N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(C)C(=O)C(F)(F)F)NC(=O)C
InChI
InChI=1S/C25H35F3N4O5/c1-13(2)19(30-16(6)33)24(37)32-20(14(3)4)23(36)31-18(12-17-10-8-7-9-11-17)22(35)29-15(5)21(34)25(26,27)28/h7-11,13-15,18-20H,12H2,1-6H3,(H,29,35)(H,30,33)(H,31,36)(H,32,37)/t15?,18-,19-,20-/m0/s1
InChIKey
WYLHVGDQSFFBRA-FBOXXWIASA-N
Compound name
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

528.256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.26328 209.5
[M+Na]+ 551.24522 228.1
[M-H]- 527.24872 225.6
[M+NH4]+ 546.28982 225.4
[M+K]+ 567.21916 223.2
[M+H-H2O]+ 511.25326 214.0
[M+HCOO]- 573.25420 199.5
[M+CH3COO]- 587.26985 260.0
[M+Na-2H]- 549.23067 213.7
[M]+ 528.25545 200.1
[M]- 528.25655 200.1
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