CID 472715

178048-31-2

Structural Information

Molecular Formula
C34H51N3O8
SMILES
CC(C)[C@@H](C(=O)NCCOC)NC(=O)[C@H](CC1=CC(=C(C=C1)OC)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H51N3O8/c1-22(2)30(32(40)35-16-17-42-6)37-31(39)25(18-24-14-15-28(43-7)29(20-24)44-8)21-27(38)26(19-23-12-10-9-11-13-23)36-33(41)45-34(3,4)5/h9-15,20,22,25-27,30,38H,16-19,21H2,1-8H3,(H,35,40)(H,36,41)(H,37,39)/t25-,26+,27+,30+/m1/s1
InChIKey
MHLWASZWQMYTGJ-VEAWFHDZSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-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

629.3676 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.37488 254.8
[M+Na]+ 652.35682 249.0
[M-H]- 628.36032 241.4
[M+NH4]+ 647.40142 244.3
[M+K]+ 668.33076 251.5
[M+H-H2O]+ 612.36486 244.4
[M+HCOO]- 674.36580 230.8
[M+CH3COO]- 688.38145 274.4
[M+Na-2H]- 650.34227 246.2
[M]+ 629.36705 227.9
[M]- 629.36815 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.