CID 481879

[1s-(1r*,2s*)]{iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]biscarbamic acid, 1,1-dimethylethyl 1,1-dimethyl-4-[(phenylmethyl)-amino]butyl ester

Structural Information

Molecular Formula
C39H56N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CCCNCC3=CC=CC=C3)O)O
InChI
InChI=1S/C39H56N4O6/c1-38(2,3)48-36(46)42-32(24-29-16-9-6-10-17-29)34(44)27-41-28-35(45)33(25-30-18-11-7-12-19-30)43-37(47)49-39(4,5)22-15-23-40-26-31-20-13-8-14-21-31/h6-14,16-21,32-35,40-41,44-45H,15,22-28H2,1-5H3,(H,42,46)(H,43,47)/t32-,33-,34+,35+/m0/s1
InChIKey
MVTDUFVZCACFKK-NUXXNWGHSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[5-(benzylamino)-2-methylpentan-2-yl]oxycarbonylamino]-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

676.42 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.42728 260.7
[M+Na]+ 699.40922 251.3
[M-H]- 675.41272 263.5
[M+NH4]+ 694.45382 255.5
[M+K]+ 715.38316 251.0
[M+H-H2O]+ 659.41726 248.9
[M+HCOO]- 721.41820 271.3
[M+CH3COO]- 735.43385 280.2
[M+Na-2H]- 697.39467 257.9
[M]+ 676.41945 260.9
[M]- 676.42055 260.9
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.