CID 481813

[r-(r*,s*)]-[iminobis[2-hydroxyl-(phenylmethyl)-3,1-propandiyl]biscarbamic acid, 1,1-dimethylethyl phenymethyl ester

Structural Information

Molecular Formula
C33H43N3O6
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)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C33H43N3O6/c1-33(2,3)42-32(40)36-28(20-25-15-9-5-10-16-25)30(38)22-34-21-29(37)27(19-24-13-7-4-8-14-24)35-31(39)41-23-26-17-11-6-12-18-26/h4-18,27-30,34,37-38H,19-23H2,1-3H3,(H,35,39)(H,36,40)/t27-,28-,29+,30+/m0/s1
InChIKey
CXMWXWPXTOTKHG-VZNYXHRGSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-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

577.3152 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32248 238.9
[M+Na]+ 600.30442 232.8
[M-H]- 576.30792 242.7
[M+NH4]+ 595.34902 238.0
[M+K]+ 616.27836 231.6
[M+H-H2O]+ 560.31246 227.5
[M+HCOO]- 622.31340 252.0
[M+CH3COO]- 636.32905 258.0
[M+Na-2H]- 598.28987 236.0
[M]+ 577.31465 238.3
[M]- 577.31575 238.3
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.