CID 472711

165453-38-3

Structural Information

Molecular Formula
C43H58N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)[C@H](CC3=CC=CC=C3OC)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C43H58N4O8/c1-29(2)38(40(50)44-35(26-31-17-11-8-12-18-31)41(51)47-21-23-54-24-22-47)46-39(49)33(27-32-19-13-14-20-37(32)53-6)28-36(48)34(25-30-15-9-7-10-16-30)45-42(52)55-43(3,4)5/h7-20,29,33-36,38,48H,21-28H2,1-6H3,(H,44,50)(H,45,52)(H,46,49)/t33-,34+,35+,36+,38+/m1/s1
InChIKey
MYINREDUALPDHN-BEJGRMFCSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[(2-methoxyphenyl)methyl]-6-[[(2S)-3-methyl-1-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]-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

758.4255 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.43278 273.4
[M+Na]+ 781.41472 261.4
[M-H]- 757.41822 278.9
[M+NH4]+ 776.45932 262.0
[M+K]+ 797.38866 265.1
[M+H-H2O]+ 741.42276 260.9
[M+HCOO]- 803.42370 276.5
[M+CH3COO]- 817.43935 295.0
[M+Na-2H]- 779.40017 264.7
[M]+ 758.42495 272.0
[M]- 758.42605 272.0
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.