CID 10460031

Chembl134167

Structural Information

Molecular Formula
C23H37F5N4O5
SMILES
CC(C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
InChI
InChI=1S/C23H37F5N4O5/c1-12(17(35)22(24,25)23(26,27)28)29-18(36)13(10-15(34)32(8)9)30-19(37)16(21(5,6)7)31-14(33)11-20(2,3)4/h12-13,16H,10-11H2,1-9H3,(H,29,36)(H,30,37)(H,31,33)/t12?,13-,16+/m0/s1
InChIKey
OLFIHCKGMDLZFK-XBUJOUKBSA-N
Compound name
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

544.26843 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27571 208.7
[M+Na]+ 567.25765 224.2
[M-H]- 543.26115 229.5
[M+NH4]+ 562.30225 227.8
[M+K]+ 583.23159 226.2
[M+H-H2O]+ 527.26569 205.4
[M+HCOO]- 589.26663 202.9
[M+CH3COO]- 603.28228 262.4
[M+Na-2H]- 565.24310 205.8
[M]+ 544.26788 203.6
[M]- 544.26898 203.6
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