CID 481886

(1-methylcyclobutyl) n-[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C31H45N3O6
SMILES
CC1(CCC1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H45N3O6/c1-30(2,3)39-28(37)33-24(18-22-12-7-5-8-13-22)26(35)20-32-21-27(36)25(19-23-14-9-6-10-15-23)34-29(38)40-31(4)16-11-17-31/h5-10,12-15,24-27,32,35-36H,11,16-21H2,1-4H3,(H,33,37)(H,34,38)/t24-,25-,26+,27+/m0/s1
InChIKey
BEWRFKCKPSKSSF-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-methylcyclobutyl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.3308 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.33808 247.8
[M+Na]+ 578.32002 239.6
[M-H]- 554.32352 250.6
[M+NH4]+ 573.36462 243.3
[M+K]+ 594.29396 243.4
[M+H-H2O]+ 538.32806 231.0
[M+HCOO]- 600.32900 257.5
[M+CH3COO]- 614.34465 255.2
[M+Na-2H]- 576.30547 242.0
[M]+ 555.33025 254.4
[M]- 555.33135 254.4
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.