CID 10743831

Chembl132310

Structural Information

Molecular Formula
C21H36F3N5O5
SMILES
CC(C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C
InChI
InChI=1S/C21H36F3N5O5/c1-11(15(31)21(22,23)24)25-16(32)12(10-13(30)29(8)9)26-17(33)14(19(2,3)4)27-18(34)28-20(5,6)7/h11-12,14H,10H2,1-9H3,(H,25,32)(H,26,33)(H2,27,28,34)/t11?,12-,14+/m0/s1
InChIKey
XMFIGYDGGPBWIU-VBVNFKHJSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]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

0
Patents

495.26685 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.27413 204.7
[M+Na]+ 518.25607 222.0
[M-H]- 494.25957 226.0
[M+NH4]+ 513.30067 221.5
[M+K]+ 534.23001 220.1
[M+H-H2O]+ 478.26411 202.4
[M+HCOO]- 540.26505 197.3
[M+CH3COO]- 554.28070 256.5
[M+Na-2H]- 516.24152 202.1
[M]+ 495.26630 197.3
[M]- 495.26740 197.3
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

No patent data available for this compound.