CID 12000240

Emricasan

Structural Information

Molecular Formula
C26H27F4N3O7
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C
InChI
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
InChIKey
SCVHJVCATBPIHN-SJCJKPOMSA-N
Compound name
(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

60
References

4713
Patents

569.1785 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.18578 220.6
[M+Na]+ 592.16772 221.3
[M+NH4]+ 587.21232 217.8
[M+K]+ 608.14166 221.7
[M-H]- 568.17122 214.1
[M+Na-2H]- 590.15317 217.9
[M]+ 569.17795 217.7
[M]- 569.17905 217.7
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