CID 472706

178048-28-7

Structural Information

Molecular Formula
C32H47N3O7
SMILES
CC(C)[C@@H](C(=O)NCCOC)NC(=O)[C@H](CC1=CC=C(C=C1)O)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H47N3O7/c1-21(2)28(30(39)33-16-17-41-6)35-29(38)24(18-23-12-14-25(36)15-13-23)20-27(37)26(19-22-10-8-7-9-11-22)34-31(40)42-32(3,4)5/h7-15,21,24,26-28,36-37H,16-20H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)/t24-,26+,27+,28+/m1/s1
InChIKey
DWSRRBJQVPCZJY-DALQOBCZSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.34143 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.34871 244.0
[M+Na]+ 608.33065 238.0
[M-H]- 584.33415 245.0
[M+NH4]+ 603.37525 229.9
[M+K]+ 624.30459 239.1
[M+H-H2O]+ 568.33869 234.1
[M+HCOO]- 630.33963 218.7
[M+CH3COO]- 644.35528 263.6
[M+Na-2H]- 606.31610 236.1
[M]+ 585.34088 245.8
[M]- 585.34198 245.8
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.