CID 481828

(4-phenylphenyl)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
C44H56N4O7
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=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C44H56N4O7/c1-30(2)40(48-42(52)54-29-33-21-23-35(24-22-33)34-19-13-8-14-20-34)41(51)46-36(25-31-15-9-6-10-16-31)38(49)27-45-28-39(50)37(26-32-17-11-7-12-18-32)47-43(53)55-44(3,4)5/h6-24,30,36-40,45,49-50H,25-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)/t36-,37-,38+,39+,40-/m0/s1
InChIKey
HTMJRSKRVRFUSV-DBOBXRJPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-phenylphenyl)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

752.4149 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.42218 273.8
[M+Na]+ 775.40412 262.5
[M-H]- 751.40762 279.2
[M+NH4]+ 770.44872 264.6
[M+K]+ 791.37806 264.2
[M+H-H2O]+ 735.41216 261.0
[M+HCOO]- 797.41310 282.6
[M+CH3COO]- 811.42875 294.0
[M+Na-2H]- 773.38957 267.0
[M]+ 752.41435 272.7
[M]- 752.41545 272.7
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.