CID 481939

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

Structural Information

Molecular Formula
C36H48N4O7
SMILES
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=CC=C3
InChI
InChI=1S/C36H48N4O7/c1-25(38-34(44)46-24-28-18-12-7-13-19-28)33(43)39-29(20-26-14-8-5-9-15-26)31(41)22-37-23-32(42)30(21-27-16-10-6-11-17-27)40-35(45)47-36(2,3)4/h5-19,25,29-32,37,41-42H,20-24H2,1-4H3,(H,38,44)(H,39,43)(H,40,45)/t25-,29-,30-,31+,32+/m0/s1
InChIKey
VKQLLGBZNZNONW-VMSRUISGSA-N
Compound name
benzyl N-[(2S)-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-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3523 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.35958 252.7
[M+Na]+ 671.34152 243.8
[M-H]- 647.34502 256.0
[M+NH4]+ 666.38612 248.3
[M+K]+ 687.31546 245.0
[M+H-H2O]+ 631.34956 241.0
[M+HCOO]- 693.35050 264.3
[M+CH3COO]- 707.36615 274.4
[M+Na-2H]- 669.32697 247.7
[M]+ 648.35175 251.9
[M]- 648.35285 251.9
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.