CID 3011056

2-pyridylmethyl n-[(1s)-1-[[1-benzyl-4-(tert-butoxycarbonylamino)-3,3-difluoro-2-hydroxy-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C35H44F2N4O6
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)(F)F)O)NC(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C35H44F2N4O6/c1-23(2)29(41-32(44)46-22-26-18-12-13-19-38-26)31(43)39-27(20-24-14-8-6-9-15-24)30(42)35(36,37)28(21-25-16-10-7-11-17-25)40-33(45)47-34(3,4)5/h6-19,23,27-30,42H,20-22H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)/t27?,28?,29-,30?/m0/s1
InChIKey
HKENWPIOVDBDEF-LOGKHXTNSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[4,4-difluoro-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-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

0
Patents

654.3229 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.33018 250.2
[M+Na]+ 677.31212 244.0
[M-H]- 653.31562 251.8
[M+NH4]+ 672.35672 245.5
[M+K]+ 693.28606 244.0
[M+H-H2O]+ 637.32016 237.3
[M+HCOO]- 699.32110 257.7
[M+CH3COO]- 713.33675 273.6
[M+Na-2H]- 675.29757 246.3
[M]+ 654.32235 248.4
[M]- 654.32345 248.4
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

No patent data available for this compound.