CID 481999

[1s-(1r*,2s*)]-[iminobis[2-hydroxy-1(phenylmethyl)-3,1-propanediyl)]bis[carbamic acid], 1,1-dimethylethyl-3-tetrahydropyranyl ester

Structural Information

Molecular Formula
C31H45N3O7
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)OC3CCCOC3)O)O
InChI
InChI=1S/C31H45N3O7/c1-31(2,3)41-30(38)34-26(18-23-13-8-5-9-14-23)28(36)20-32-19-27(35)25(17-22-11-6-4-7-12-22)33-29(37)40-24-15-10-16-39-21-24/h4-9,11-14,24-28,32,35-36H,10,15-21H2,1-3H3,(H,33,37)(H,34,38)/t24?,25-,26-,27+,28+/m0/s1
InChIKey
ARLHOOZHAGWZJE-HHHQVPQRSA-N
Compound name
oxan-3-yl 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

571.32574 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.333016 235.6
[M+Na]+ 594.314958 227.7
[M-H]- 570.318464 239.3
[M+NH4]+ 589.359563 233.5
[M+K]+ 610.288898 228.9
[M+H-H2O]+ 554.323000 224.6
[M+HCOO]- 616.323941 244.6
[M+CH3COO]- 630.339591 256.6
[M+Na-2H]- 592.300406 232.0
[M]+ 571.32519142 232.5
[M]- 571.32628858 232.5
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.