CID 481833

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

Structural Information

Molecular Formula
C39H54N4O7
SMILES
CC(C)C(C)(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/c1-27(2)39(6,43-37(48)49-26-30-20-14-9-15-21-30)35(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)42-36(47)50-38(3,4)5/h7-21,27,31-34,40,44-45H,22-26H2,1-6H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32-,33+,34+,39?/m0/s1
InChIKey
JKKSMPRPQJXFJZ-ZFHOWHIJSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[2,3-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

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.40651 260.9
[M+Na]+ 713.38845 251.0
[M-H]- 689.39195 263.9
[M+NH4]+ 708.43305 255.0
[M+K]+ 729.36239 252.9
[M+H-H2O]+ 673.39649 249.8
[M+HCOO]- 735.39743 270.0
[M+CH3COO]- 749.41308 282.7
[M+Na-2H]- 711.37390 256.6
[M]+ 690.39868 260.7
[M]- 690.39978 260.7
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.