CID 507465

(4s)-5-[[(1s)-1-[[(1s)-1-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H40Cl2F2N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H40Cl2F2N4O7/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-28(42)43-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(29)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,37,38)/t20-,21-,22-/m0/s1
InChIKey
VVPYPUJCUSTNAB-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[2-(2,4-dichlorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.2242 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.23148 235.5
[M+Na]+ 675.21342 251.8
[M-H]- 651.21692 250.4
[M+NH4]+ 670.25802 250.2
[M+K]+ 691.18736 248.4
[M+H-H2O]+ 635.22146 239.5
[M+HCOO]- 697.22240 222.7
[M+CH3COO]- 711.23805 276.1
[M+Na-2H]- 673.19887 229.6
[M]+ 652.22365 229.5
[M]- 652.22475 229.5
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

No patent data available for this compound.