CID 481848

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

Structural Information

Molecular Formula
C39H52N6O7
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=C4N3
InChI
InChI=1S/C39H52N6O7/c1-25(2)35(45-37(49)51-24-34-41-28-18-12-13-19-29(28)42-34)36(48)43-30(20-26-14-8-6-9-15-26)32(46)22-40-23-33(47)31(21-27-16-10-7-11-17-27)44-38(50)52-39(3,4)5/h6-19,25,30-33,35,40,46-47H,20-24H2,1-5H3,(H,41,42)(H,43,48)(H,44,50)(H,45,49)/t30-,31-,32+,33+,35-/m0/s1
InChIKey
OBYDCFKPNLBKJY-VEQOGFTMSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(1H-benzimidazol-2-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.3898 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.39708 252.9
[M+Na]+ 739.37902 258.4
[M-H]- 715.38252 254.6
[M+NH4]+ 734.42362 256.6
[M+K]+ 755.35296 251.0
[M+H-H2O]+ 699.38706 248.6
[M+HCOO]- 761.38800 257.6
[M+CH3COO]- 775.40365 284.9
[M+Na-2H]- 737.36447 275.2
[M]+ 716.38925 292.0
[M]- 716.39035 292.0
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.