CID 73096

Cgp 57813

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=C(C=C3)OC)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)44-36(27-31-15-11-8-12-16-31)41(51)47-21-23-54-24-22-47)46-39(49)33(25-32-17-19-34(53-6)20-18-32)28-37(48)35(26-30-13-9-7-10-14-30)45-42(52)55-43(3,4)5/h7-20,29,33,35-38,48H,21-28H2,1-6H3,(H,44,50)(H,45,52)(H,46,49)/t33-,35+,36+,37+,38+/m1/s1
InChIKey
DZUIFTBFVIXAMZ-YHKVADFHSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[(4-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

3
References

237
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

patents stripe