CID 472707

178047-91-1

Structural Information

Molecular Formula
C33H49N3O7
SMILES
CC(C)[C@@H](C(=O)NCCOC)NC(=O)[C@H](CC1=CC=C(C=C1)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H49N3O7/c1-22(2)29(31(39)34-17-18-41-6)36-30(38)25(19-24-13-15-26(42-7)16-14-24)21-28(37)27(20-23-11-9-8-10-12-23)35-32(40)43-33(3,4)5/h8-16,22,25,27-29,37H,17-21H2,1-7H3,(H,34,39)(H,35,40)(H,36,38)/t25-,27+,28+,29+/m1/s1
InChIKey
MUQJVLGDJSPMAX-ZIZDPRJYSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.35706 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.36434 248.8
[M+Na]+ 622.34628 242.9
[M-H]- 598.34978 251.0
[M+NH4]+ 617.39088 237.0
[M+K]+ 638.32022 244.3
[M+H-H2O]+ 582.35432 238.5
[M+HCOO]- 644.35526 224.8
[M+CH3COO]- 658.37091 268.2
[M+Na-2H]- 620.33173 240.8
[M]+ 599.35651 252.8
[M]- 599.35761 252.8
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.