CID 481931

[(2r)-2,3-dihydroxypropyl] 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
C29H43N3O8
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@@H](CO)O)O)O
InChI
InChI=1S/C29H43N3O8/c1-29(2,3)40-28(38)32-24(15-21-12-8-5-9-13-21)26(36)17-30-16-25(35)23(14-20-10-6-4-7-11-20)31-27(37)39-19-22(34)18-33/h4-13,22-26,30,33-36H,14-19H2,1-3H3,(H,31,37)(H,32,38)/t22-,23+,24+,25-,26-/m1/s1
InChIKey
ZHCKLOBYAHDFGJ-RSFKBIFASA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-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

561.305 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.31228 232.4
[M+Na]+ 584.29422 225.5
[M-H]- 560.29772 230.8
[M+NH4]+ 579.33882 231.2
[M+K]+ 600.26816 226.5
[M+H-H2O]+ 544.30226 222.5
[M+HCOO]- 606.30320 242.2
[M+CH3COO]- 620.31885 252.0
[M+Na-2H]- 582.27967 227.2
[M]+ 561.30445 231.7
[M]- 561.30555 231.7
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.