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]+ 572.33302 235.6
[M+Na]+ 594.31496 227.7
[M-H]- 570.31846 239.3
[M+NH4]+ 589.35956 233.5
[M+K]+ 610.28890 228.9
[M+H-H2O]+ 554.32300 224.6
[M+HCOO]- 616.32394 244.6
[M+CH3COO]- 630.33959 256.6
[M+Na-2H]- 592.30041 232.0
[M]+ 571.32519 232.5
[M]- 571.32629 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.