CID 481995

(3-methyltetrahydrofuran-3-yl) 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
C31H45N3O7
SMILES
CC1(CCOC1)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/C31H45N3O7/c1-30(2,3)40-28(37)33-24(17-22-11-7-5-8-12-22)26(35)19-32-20-27(36)25(18-23-13-9-6-10-14-23)34-29(38)41-31(4)15-16-39-21-31/h5-14,24-27,32,35-36H,15-21H2,1-4H3,(H,33,37)(H,34,38)/t24-,25-,26+,27+,31?/m0/s1
InChIKey
CURMHGDHJXSLRI-AFKJPHKLSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(3-methyloxolan-3-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.333016 237.8
[M+Na]+ 594.314958 231.6
[M-H]- 570.318464 242.5
[M+NH4]+ 589.359563 239.8
[M+K]+ 610.288898 233.1
[M+H-H2O]+ 554.323000 229.0
[M+HCOO]- 616.323941 248.9
[M+CH3COO]- 630.339591 255.1
[M+Na-2H]- 592.300406 234.4
[M]+ 571.32519142 237.3
[M]- 571.32628858 237.3
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.