CID 481853

[s-[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)-2-propyl]-n,n-[(phenylmethoxy)carbonyl]-l-threoninamide

Structural Information

Molecular Formula
C37H50N4O8
SMILES
CC([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=CC=C3)O
InChI
InChI=1S/C37H50N4O8/c1-25(42)33(41-35(46)48-24-28-18-12-7-13-19-28)34(45)39-29(20-26-14-8-5-9-15-26)31(43)22-38-23-32(44)30(21-27-16-10-6-11-17-27)40-36(47)49-37(2,3)4/h5-19,25,29-33,38,42-44H,20-24H2,1-4H3,(H,39,45)(H,40,47)(H,41,46)/t25?,29-,30-,31+,32+,33-/m0/s1
InChIKey
ZVWLIDSXWYWRLX-KAUKLUGOSA-N
Compound name
benzyl N-[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.36285 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.37013 256.4
[M+Na]+ 701.35207 246.0
[M-H]- 677.35557 258.2
[M+NH4]+ 696.39667 250.0
[M+K]+ 717.32601 248.6
[M+H-H2O]+ 661.36011 245.0
[M+HCOO]- 723.36105 265.5
[M+CH3COO]- 737.37670 278.3
[M+Na-2H]- 699.33752 250.2
[M]+ 678.36230 255.0
[M]- 678.36340 255.0
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.