CID 118934269

(e)-n-[(1s)-1-[(3,5-difluorophenyl)methyl]-2-(methylamino)-2-oxo-ethyl]hept-2-enamide; (e)-n-[(1s)-1-[(3,5-difluorophenyl)methyl]-2-[[methyl(pentaoxo)[?]yl]amino]-2-oxo-ethyl]hept-2-enamide

Structural Information

Molecular Formula
C38H50F2N6O8
SMILES
CCCC/C=C/C(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)C(=O)N[C@H]2COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C
InChI
InChI=1S/C38H50F2N6O8/c1-3-4-5-6-14-32(47)42-27(20-24-18-25(39)21-26(40)19-24)33(48)43-28-22-54-38(53)31-13-10-17-46(31)35(50)23(2)41-34(49)29-11-7-8-15-44(29)37(52)30-12-9-16-45(30)36(28)51/h6,14,18-19,21,23,27-31H,3-5,7-13,15-17,20,22H2,1-2H3,(H,41,49)(H,42,47)(H,43,48)/b14-6+/t23-,27-,28-,29-,30-,31-/m0/s1
InChIKey
FCMOOMATFYSOML-PGRVSJJVSA-N
Compound name
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

756.36584 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.37312 285.6
[M+Na]+ 779.35506 287.7
[M-H]- 755.35856 277.7
[M+NH4]+ 774.39966 283.7
[M+K]+ 795.32900 277.4
[M+H-H2O]+ 739.36310 259.9
[M+HCOO]- 801.36404 284.4
[M+CH3COO]- 815.37969 288.2
[M+Na-2H]- 777.34051 289.1
[M]+ 756.36529 293.9
[M]- 756.36639 293.9
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