CID 484209

Schembl7308154

Structural Information

Molecular Formula
C44H54N6O7
SMILES
CC1=NC(=CC=C1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]3[C@H](O3)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)OCC5=CC=CC(=N5)C
InChI
InChI=1S/C44H54N6O7/c1-27(2)37(49-43(53)55-25-33-21-13-15-29(5)45-33)41(51)47-35(23-31-17-9-7-10-18-31)39-40(57-39)36(24-32-19-11-8-12-20-32)48-42(52)38(28(3)4)50-44(54)56-26-34-22-14-16-30(6)46-34/h7-22,27-28,35-40H,23-26H2,1-6H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t35-,36-,37-,38-,39-,40+/m0/s1
InChIKey
ZALNFEHQLUOJMB-BYAJYZPISA-N
Compound name
(6-methylpyridin-2-yl)methyl N-[(2S)-3-methyl-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3-methyl-2-[(6-methylpyridin-2-yl)methoxycarbonylamino]butanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

778.4054 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.41268 267.7
[M+Na]+ 801.39462 261.2
[M-H]- 777.39812 277.9
[M+NH4]+ 796.43922 252.2
[M+K]+ 817.36856 261.5
[M+H-H2O]+ 761.40266 255.9
[M+HCOO]- 823.40360 278.7
[M+CH3COO]- 837.41925 301.8
[M+Na-2H]- 799.38007 291.5
[M]+ 778.40485 273.4
[M]- 778.40595 273.4
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.