CID 481845

[1s-[r*-[1r*,2s*(2s*,3r*)]]]-2,2-dimethyl-1-[[[3-[[3-(1,1-dimethylethoxy)carbonyl-amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-propyl] carbamic acid, phenylmethyl ester

Structural Information

Molecular Formula
C39H54N4O7
SMILES
CC(C)(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/C39H54N4O7/c1-38(2,3)34(43-36(47)49-26-29-20-14-9-15-21-29)35(46)41-30(22-27-16-10-7-11-17-27)32(44)24-40-25-33(45)31(23-28-18-12-8-13-19-28)42-37(48)50-39(4,5)6/h7-21,30-34,40,44-45H,22-26H2,1-6H3,(H,41,46)(H,42,48)(H,43,47)/t30-,31-,32+,33+,34+/m0/s1
InChIKey
XWZZONDWHCEQCI-VHFAWWBMSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]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

690.39923 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.40651 261.3
[M+Na]+ 713.38845 251.5
[M-H]- 689.39195 264.4
[M+NH4]+ 708.43305 255.5
[M+K]+ 729.36239 253.4
[M+H-H2O]+ 673.39649 250.2
[M+HCOO]- 735.39743 270.5
[M+CH3COO]- 749.41308 282.1
[M+Na-2H]- 711.37390 257.0
[M]+ 690.39868 261.0
[M]- 690.39978 261.0
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.