CID 10506723

Chembl132421

Structural Information

Molecular Formula
C25H35F3N4O6
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)CCC1=CC=C(C=C1)O
InChI
InChI=1S/C25H35F3N4O6/c1-14(21(36)25(26,27)28)29-22(37)17(13-19(35)32(5)6)30-23(38)20(24(2,3)4)31-18(34)12-9-15-7-10-16(33)11-8-15/h7-8,10-11,14,17,20,33H,9,12-13H2,1-6H3,(H,29,37)(H,30,38)(H,31,34)/t14?,17-,20+/m0/s1
InChIKey
GSJCZILZNYMXED-HNPWUYFLSA-N
Compound name
(2S)-2-[[(2S)-2-[3-(4-hydroxyphenyl)propanoylamino]-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

3
Patents

544.25085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.25813 208.6
[M+Na]+ 567.24007 225.6
[M-H]- 543.24357 225.7
[M+NH4]+ 562.28467 224.0
[M+K]+ 583.21401 221.2
[M+H-H2O]+ 527.24811 209.0
[M+HCOO]- 589.24905 204.4
[M+CH3COO]- 603.26470 261.4
[M+Na-2H]- 565.22552 204.6
[M]+ 544.25030 201.0
[M]- 544.25140 201.0
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