CID 462785

Chembl66042

Structural Information

Molecular Formula
C32H41N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)NCC2=CC=CC=C2)NCC3=CC=C(C=C3)OCCO)O
InChI
InChI=1S/C32H41N3O6/c1-32(2,3)41-31(39)35-27(20-23-10-6-4-7-11-23)29(37)28(30(38)34-22-24-12-8-5-9-13-24)33-21-25-14-16-26(17-15-25)40-19-18-36/h4-17,27-29,33,36-37H,18-22H2,1-3H3,(H,34,38)(H,35,39)/t27-,28+,29+/m0/s1
InChIKey
BUHUTJVMYVJZPG-ZGIBFIJWSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-5-(benzylamino)-3-hydroxy-4-[[4-(2-hydroxyethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

563.29956 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.30684 235.6
[M+Na]+ 586.28878 231.0
[M-H]- 562.29228 240.0
[M+NH4]+ 581.33338 235.6
[M+K]+ 602.26272 229.4
[M+H-H2O]+ 546.29682 224.2
[M+HCOO]- 608.29776 250.0
[M+CH3COO]- 622.31341 256.4
[M+Na-2H]- 584.27423 233.5
[M]+ 563.29901 235.8
[M]- 563.30011 235.8
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.