CID 77846164

Pmid27998201-compound-11

Structural Information

Molecular Formula
C25H25Cl2F4N3O4
SMILES
CC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@H](CC2=CC(=C(C(=C2)Cl)O)Cl)N[C@@H](C3=CC=C(C=C3)F)C(F)(F)F
InChI
InChI=1S/C25H25Cl2F4N3O4/c1-2-18(21(36)24(38)32-15-7-8-15)34-23(37)19(11-12-9-16(26)20(35)17(27)10-12)33-22(25(29,30)31)13-3-5-14(28)6-4-13/h3-6,9-10,15,18-19,22,33,35H,2,7-8,11H2,1H3,(H,32,38)(H,34,37)/t18-,19-,22-/m0/s1
InChIKey
HNEZRIRYWXIOJA-IPJJNNNSSA-N
Compound name
(3S)-N-cyclopropyl-3-[[(2S)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

577.11584 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.12312 201.3
[M+Na]+ 600.10506 205.6
[M-H]- 576.10856 203.8
[M+NH4]+ 595.14966 200.8
[M+K]+ 616.07900 198.5
[M+H-H2O]+ 560.11310 192.7
[M+HCOO]- 622.11404 206.3
[M+CH3COO]- 636.12969 257.7
[M+Na-2H]- 598.09051 196.5
[M]+ 577.11529 203.4
[M]- 577.11639 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe