CID 464747

144162-27-6

Structural Information

Molecular Formula
C42H48F2N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=N3)(F)F)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C42H48F2N6O7/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/h5-22,27-28,33-36H,23-26H2,1-4H3,(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t33-,34-,35-,36-/m0/s1
InChIKey
QSHUTRHKYMAIMU-ZYADHFCISA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,5S)-3,3-difluoro-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.3552 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.36248 269.6
[M+Na]+ 809.34442 259.4
[M-H]- 785.34792 273.3
[M+NH4]+ 804.38902 257.3
[M+K]+ 825.31836 261.1
[M+H-H2O]+ 769.35246 254.5
[M+HCOO]- 831.35340 276.3
[M+CH3COO]- 845.36905 300.1
[M+Na-2H]- 807.32987 294.0
[M]+ 786.35465 267.9
[M]- 786.35575 267.9
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

No patent data available for this compound.