CID 460941

[3-[[3-[(2-hydroxy-2-(hydroxymethyl)-3,3-dimethyl--1-oxobutyl)amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H49N3O7
SMILES
CC(C)(C)[C@@](CO)(C(=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)O
InChI
InChI=1S/C32H49N3O7/c1-30(2,3)32(41,21-36)28(39)34-24(17-22-13-9-7-10-14-22)26(37)19-33-20-27(38)25(18-23-15-11-8-12-16-23)35-29(40)42-31(4,5)6/h7-16,24-27,33,36-38,41H,17-21H2,1-6H3,(H,34,39)(H,35,40)/t24-,25-,26+,27+,32+/m0/s1
InChIKey
JDEIKUBOCBLEIF-YPGOOEOSSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.35706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.36434 237.3
[M+Na]+ 610.34628 230.4
[M-H]- 586.34978 235.7
[M+NH4]+ 605.39088 211.0
[M+K]+ 626.32022 231.2
[M+H-H2O]+ 570.35432 228.8
[M+HCOO]- 632.35526 207.3
[M+CH3COO]- 646.37091 258.1
[M+Na-2H]- 608.33173 235.1
[M]+ 587.35651 236.0
[M]- 587.35761 236.0
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.