CID 482002

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[2,2-dimethyl-1-hydroxycyclopentyl)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C33H49N3O6
SMILES
CC1(CC[C@H](C1C(=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)O)C
InChI
InChI=1S/C33H49N3O6/c1-32(2,3)42-31(41)36-25(19-23-14-10-7-11-15-23)28(39)21-34-20-27(38)24(18-22-12-8-6-9-13-22)35-30(40)29-26(37)16-17-33(29,4)5/h6-15,24-29,34,37-39H,16-21H2,1-5H3,(H,35,40)(H,36,41)/t24-,25-,26+,27+,28+,29?/m0/s1
InChIKey
MCVPVCUJMZWOBV-KVFOUSHKSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(5R)-5-hydroxy-2,2-dimethylcyclopentanecarbonyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.3621 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.36938 241.3
[M+Na]+ 606.35132 235.5
[M-H]- 582.35482 244.3
[M+NH4]+ 601.39592 244.0
[M+K]+ 622.32526 234.8
[M+H-H2O]+ 566.35936 233.3
[M+HCOO]- 628.36030 250.9
[M+CH3COO]- 642.37595 259.5
[M+Na-2H]- 604.33677 234.5
[M]+ 583.36155 238.7
[M]- 583.36265 238.7
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.