CID 481890

(1-methylbenzimidazol-2-yl)methyl n-[(1s)-1-[[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H54N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=NC4=CC=CC=C4N3C
InChI
InChI=1S/C40H54N6O7/c1-26(2)36(45-38(50)52-25-35-42-29-19-13-14-20-32(29)46(35)6)37(49)43-30(21-27-15-9-7-10-16-27)33(47)23-41-24-34(48)31(22-28-17-11-8-12-18-28)44-39(51)53-40(3,4)5/h7-20,26,30-31,33-34,36,41,47-48H,21-25H2,1-6H3,(H,43,49)(H,44,51)(H,45,50)/t30-,31-,33+,34+,36-/m0/s1
InChIKey
ZWXLNVQJYAWCLC-VETWCAMLSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(1-methylbenzimidazol-2-yl)methoxycarbonylamino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.4054 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.41268 266.5
[M+Na]+ 753.39462 263.7
[M-H]- 729.39812 260.0
[M+NH4]+ 748.43922 261.7
[M+K]+ 769.36856 260.0
[M+H-H2O]+ 713.40266 255.5
[M+HCOO]- 775.40360 262.6
[M+CH3COO]- 789.41925 290.6
[M+Na-2H]- 751.38007 280.5
[M]+ 730.40485 297.6
[M]- 730.40595 297.6
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.