CID 481916

[1s-(1r*,2s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]biscarbamic acid, 1,1-dimethylethyl-4-(phenylmethoxy)-1,1-dimethybutyl ester

Structural Information

Molecular Formula
C39H55N3O7
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)CCCOCC3=CC=CC=C3)O)O
InChI
InChI=1S/C39H55N3O7/c1-38(2,3)48-36(45)41-32(24-29-16-9-6-10-17-29)34(43)26-40-27-35(44)33(25-30-18-11-7-12-19-30)42-37(46)49-39(4,5)22-15-23-47-28-31-20-13-8-14-21-31/h6-14,16-21,32-35,40,43-44H,15,22-28H2,1-5H3,(H,41,45)(H,42,46)/t32-,33-,34+,35+/m0/s1
InChIKey
NHRKZTBSPKJCGF-NUXXNWGHSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-5-phenylmethoxypentan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.404 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.41128 262.1
[M+Na]+ 700.39322 253.2
[M-H]- 676.39672 264.9
[M+NH4]+ 695.43782 257.0
[M+K]+ 716.36716 253.3
[M+H-H2O]+ 660.40126 250.2
[M+HCOO]- 722.40220 271.7
[M+CH3COO]- 736.41785 276.9
[M+Na-2H]- 698.37867 258.6
[M]+ 677.40345 264.3
[M]- 677.40455 264.3
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.