CID 10504899

Chembl131097

Structural Information

Molecular Formula
C21H35F3N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C(=O)C(F)(F)F)NC(=O)C
InChI
InChI=1S/C21H35F3N4O5/c1-9(2)14(26-13(8)29)19(32)28-16(11(5)6)20(33)27-15(10(3)4)18(31)25-12(7)17(30)21(22,23)24/h9-12,14-16H,1-8H3,(H,25,31)(H,26,29)(H,27,33)(H,28,32)/t12?,14-,15-,16-/m0/s1
InChIKey
ZMUXQSPYJHQGDH-QJIWQAPWSA-N
Compound name
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

480.25595 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.26323 207.4
[M+Na]+ 503.24517 224.3
[M-H]- 479.24867 224.8
[M+NH4]+ 498.28977 224.3
[M+K]+ 519.21911 222.6
[M+H-H2O]+ 463.25321 209.6
[M+HCOO]- 525.25415 191.0
[M+CH3COO]- 539.26980 253.4
[M+Na-2H]- 501.23062 204.8
[M]+ 480.25540 198.1
[M]- 480.25650 198.1
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