CID 481997

[(4s)-4-hydroxytetrahydrofuran-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
C30H43N3O8
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)OC3COC[C@@H]3O)O)O
InChI
InChI=1S/C30H43N3O8/c1-30(2,3)41-29(38)33-23(15-21-12-8-5-9-13-21)25(35)17-31-16-24(34)22(14-20-10-6-4-7-11-20)32-28(37)40-27-19-39-18-26(27)36/h4-13,22-27,31,34-36H,14-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23-,24+,25+,26-,27?/m0/s1
InChIKey
INHNEEBMVYBIJX-DAVWHJJPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(4S)-4-hydroxyoxolan-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

573.305 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.31228 234.6
[M+Na]+ 596.29422 227.7
[M-H]- 572.29772 238.4
[M+NH4]+ 591.33882 233.9
[M+K]+ 612.26816 229.5
[M+H-H2O]+ 556.30226 225.1
[M+HCOO]- 618.30320 244.8
[M+CH3COO]- 632.31885 254.7
[M+Na-2H]- 594.27967 229.7
[M]+ 573.30445 233.4
[M]- 573.30555 233.4
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.