CID 10697606

Chembl338958

Structural Information

Molecular Formula
C22H32F3N5O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CSC=N1)C(=O)NC(C)C(=O)C(F)(F)F)NC(=O)C
InChI
InChI=1S/C22H32F3N5O5S/c1-10(2)16(28-13(6)31)21(35)30-17(11(3)4)20(34)29-15(7-14-8-36-9-26-14)19(33)27-12(5)18(32)22(23,24)25/h8-12,15-17H,7H2,1-6H3,(H,27,33)(H,28,31)(H,29,34)(H,30,35)/t12?,15-,16-,17-/m0/s1
InChIKey
VIGHCSALFTUOKS-CPWCDSSXSA-N
Compound name
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-(1,3-thiazol-4-yl)-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

535.20764 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.21492 222.2
[M+Na]+ 558.19686 218.5
[M-H]- 534.20036 231.4
[M+NH4]+ 553.24146 233.5
[M+K]+ 574.17080 219.7
[M+H-H2O]+ 518.20490 211.7
[M+HCOO]- 580.20584 206.3
[M+CH3COO]- 594.22149 256.7
[M+Na-2H]- 556.18231 211.8
[M]+ 535.20709 219.9
[M]- 535.20819 219.9
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

patents stripe