CID 481857

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy]-1-(phenylmethyl)propyl]-n,n-{(1h-indol-2-ylmethoxy)-carbonyl]-l-valinamide

Structural Information

Molecular Formula
C40H53N5O7
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=C4C3
InChI
InChI=1S/C40H53N5O7/c1-26(2)36(45-38(49)51-25-30-22-29-18-12-13-19-31(29)42-30)37(48)43-32(20-27-14-8-6-9-15-27)34(46)23-41-24-35(47)33(21-28-16-10-7-11-17-28)44-39(50)52-40(3,4)5/h6-19,26,32-36,41,46-47H,20-25H2,1-5H3,(H,43,48)(H,44,50)(H,45,49)/t32-,33-,34+,35+,36-/m0/s1
InChIKey
HFHBIXYNMOBWTL-MUDBKDJPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-(3H-indol-2-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.3945 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.40178 263.5
[M+Na]+ 738.38372 253.5
[M-H]- 714.38722 267.1
[M+NH4]+ 733.42832 257.9
[M+K]+ 754.35766 255.6
[M+H-H2O]+ 698.39176 253.0
[M+HCOO]- 760.39270 271.9
[M+CH3COO]- 774.40835 287.3
[M+Na-2H]- 736.36917 281.9
[M]+ 715.39395 264.2
[M]- 715.39505 264.2
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.