CID 481933

[1s-[1r*,2s*(2s*,3r*)]]-[[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-(4-hydroxyphenyl)butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 2-hydroxy-1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H45N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)O)NC(=O)OC(C)(C)CO)O)O
InChI
InChI=1S/C30H45N3O8/c1-29(2,3)40-27(38)32-23(15-20-9-7-6-8-10-20)25(36)17-31-18-26(37)24(16-21-11-13-22(35)14-12-21)33-28(39)41-30(4,5)19-34/h6-14,23-26,31,34-37H,15-19H2,1-5H3,(H,32,38)(H,33,39)/t23-,24-,25+,26+/m0/s1
InChIKey
XJKNKSXEGRDTNP-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.3207 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.32798 235.0
[M+Na]+ 598.30992 229.1
[M-H]- 574.31342 233.8
[M+NH4]+ 593.35452 233.7
[M+K]+ 614.28386 230.3
[M+H-H2O]+ 558.31796 225.8
[M+HCOO]- 620.31890 243.9
[M+CH3COO]- 634.33455 255.8
[M+Na-2H]- 596.29537 231.5
[M]+ 575.32015 235.2
[M]- 575.32125 235.2
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.