CID 481826

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

Structural Information

Molecular Formula
C39H54N4O7
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)N(C)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C39H54N4O7/c1-27(2)35(43(6)38(48)49-26-30-20-14-9-15-21-30)36(46)41-31(22-28-16-10-7-11-17-28)33(44)24-40-25-34(45)32(23-29-18-12-8-13-19-29)42-37(47)50-39(3,4)5/h7-21,27,31-35,40,44-45H,22-26H2,1-6H3,(H,41,46)(H,42,47)/t31-,32-,33+,34+,35-/m0/s1
InChIKey
ZABSDNDFYHOVQU-NGFPHSLCSA-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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.39923 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.40651 264.8
[M+Na]+ 713.38845 254.5
[M-H]- 689.39195 268.9
[M+NH4]+ 708.43305 259.2
[M+K]+ 729.36239 257.6
[M+H-H2O]+ 673.39649 253.1
[M+HCOO]- 735.39743 274.9
[M+CH3COO]- 749.41308 285.7
[M+Na-2H]- 711.37390 256.9
[M]+ 690.39868 265.7
[M]- 690.39978 265.7
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.