CID 464751

144163-15-5

Structural Information

Molecular Formula
C44H52F2N6O7
SMILES
CC1=NC(=CC=C1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)C([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC(=N4)C)(F)F
InChI
InChI=1S/C44H52F2N6O7/c1-27(2)37(51-42(56)58-25-33-21-13-15-29(5)47-33)40(54)49-35(23-31-17-9-7-10-18-31)39(53)44(45,46)36(24-32-19-11-8-12-20-32)50-41(55)38(28(3)4)52-43(57)59-26-34-22-14-16-30(6)48-34/h7-22,27-28,35-38H,23-26H2,1-6H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t35-,36-,37-,38-/m0/s1
InChIKey
VXCLVVRZHNCBSS-ZQWQDMLBSA-N
Compound name
(6-methylpyridin-2-yl)methyl N-[(2S)-1-[[(2S,5S)-3,3-difluoro-5-[[(2S)-3-methyl-2-[(6-methylpyridin-2-yl)methoxycarbonylamino]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

814.38654 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.39382 280.0
[M+Na]+ 837.37576 270.6
[M-H]- 813.37926 284.0
[M+NH4]+ 832.42036 267.1
[M+K]+ 853.34970 272.4
[M+H-H2O]+ 797.38380 265.0
[M+HCOO]- 859.38474 286.0
[M+CH3COO]- 873.40039 308.0
[M+Na-2H]- 835.36121 302.5
[M]+ 814.38599 320.0
[M]- 814.38709 320.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.