CID 481893

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

Structural Information

Molecular Formula
C30H47N3O6S
SMILES
CC(C)(C)CS(=O)(=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)O)O
InChI
InChI=1S/C30H47N3O6S/c1-29(2,3)21-40(37,38)33-25(18-23-15-11-8-12-16-23)27(35)20-31-19-26(34)24(17-22-13-9-7-10-14-22)32-28(36)39-30(4,5)6/h7-16,24-27,31,33-35H,17-21H2,1-6H3,(H,32,36)/t24-,25-,26+,27+/m0/s1
InChIKey
AQDLWVRROKBMBZ-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(2,2-dimethylpropylsulfonylamino)-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

577.31854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32582 235.5
[M+Na]+ 600.30776 230.3
[M-H]- 576.31126 236.0
[M+NH4]+ 595.35236 235.9
[M+K]+ 616.28170 228.7
[M+H-H2O]+ 560.31580 226.4
[M+HCOO]- 622.31674 241.4
[M+CH3COO]- 636.33239 256.4
[M+Na-2H]- 598.29321 235.1
[M]+ 577.31799 237.6
[M]- 577.31909 237.6
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.