CID 3011054

Schembl7293891

Structural Information

Molecular Formula
C42H50F2N6O7
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=N3)(F)F)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C42H50F2N6O7/c1-27(2)35(49-40(54)56-25-31-19-11-13-21-45-31)38(52)47-33(23-29-15-7-5-8-16-29)37(51)42(43,44)34(24-30-17-9-6-10-18-30)48-39(53)36(28(3)4)50-41(55)57-26-32-20-12-14-22-46-32/h5-22,27-28,33-37,51H,23-26H2,1-4H3,(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t33?,34?,35-,36-,37?/m0/s1
InChIKey
DAGPIZDLIFOZLX-KBZGZQAPSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[3,3-difluoro-4-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

788.3709 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.37818 268.5
[M+Na]+ 811.36012 257.6
[M-H]- 787.36362 270.9
[M+NH4]+ 806.40472 255.6
[M+K]+ 827.33406 259.5
[M+H-H2O]+ 771.36816 253.8
[M+HCOO]- 833.36910 273.7
[M+CH3COO]- 847.38475 298.9
[M+Na-2H]- 809.34557 294.4
[M]+ 788.37035 265.9
[M]- 788.37145 265.9
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