CID 481894

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

Structural Information

Molecular Formula
C29H45N3O5S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NS(=O)C(C)(C)C)O)O
InChI
InChI=1S/C29H45N3O5S/c1-28(2,3)37-27(35)31-23(17-21-13-9-7-10-14-21)25(33)19-30-20-26(34)24(32-38(36)29(4,5)6)18-22-15-11-8-12-16-22/h7-16,23-26,30,32-34H,17-20H2,1-6H3,(H,31,35)/t23-,24-,25+,26+,38?/m0/s1
InChIKey
PVOCKVHFAJRODL-RFIWCHLUSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylsulfinylamino)-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

547.308 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.31528 231.3
[M+Na]+ 570.29722 226.1
[M-H]- 546.30072 232.0
[M+NH4]+ 565.34182 233.0
[M+K]+ 586.27116 224.3
[M+H-H2O]+ 530.30526 222.1
[M+HCOO]- 592.30620 237.7
[M+CH3COO]- 606.32185 252.6
[M+Na-2H]- 568.28267 228.1
[M]+ 547.30745 232.5
[M]- 547.30855 232.5
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.