CID 481929

[(2s)-2,3-dihydroxy-1,1-dimethyl-propyl] 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
C31H47N3O8
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)OC(C)(C)[C@H](CO)O)O)O
InChI
InChI=1S/C31H47N3O8/c1-30(2,3)41-28(39)33-23(16-21-12-8-6-9-13-21)25(36)18-32-19-26(37)24(17-22-14-10-7-11-15-22)34-29(40)42-31(4,5)27(38)20-35/h6-15,23-27,32,35-38H,16-20H2,1-5H3,(H,33,39)(H,34,40)/t23-,24-,25+,26+,27-/m0/s1
InChIKey
WSYHNCZPTSLHIF-KDDYYSGWSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.3363 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.34358 237.7
[M+Na]+ 612.32552 230.4
[M-H]- 588.32902 236.1
[M+NH4]+ 607.37012 216.8
[M+K]+ 628.29946 232.1
[M+H-H2O]+ 572.33356 228.6
[M+HCOO]- 634.33450 209.4
[M+CH3COO]- 648.35015 258.0
[M+Na-2H]- 610.31097 233.5
[M]+ 589.33575 237.3
[M]- 589.33685 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.