CID 481884

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

Structural Information

Molecular Formula
C38H53N3O7
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)CCOCC3=CC=CC=C3)O)O
InChI
InChI=1S/C38H53N3O7/c1-37(2,3)47-35(44)40-31(23-28-15-9-6-10-16-28)33(42)25-39-26-34(43)32(24-29-17-11-7-12-18-29)41-36(45)48-38(4,5)21-22-46-27-30-19-13-8-14-20-30/h6-20,31-34,39,42-43H,21-27H2,1-5H3,(H,40,44)(H,41,45)/t31-,32-,33+,34+/m0/s1
InChIKey
XLEHDVICZJEEMQ-PSWJWLENSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-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

663.38837 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.39565 258.1
[M+Na]+ 686.37759 249.7
[M-H]- 662.38109 261.1
[M+NH4]+ 681.42219 253.6
[M+K]+ 702.35153 249.9
[M+H-H2O]+ 646.38563 246.5
[M+HCOO]- 708.38657 268.1
[M+CH3COO]- 722.40222 274.2
[M+Na-2H]- 684.36304 255.1
[M]+ 663.38782 260.0
[M]- 663.38892 260.0
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.