CID 472722

165453-92-9

Structural Information

Molecular Formula
C45H62N4O10
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)OC)OC)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C45H62N4O10/c1-29(2)39(42(52)46-35(25-31-17-13-10-14-18-31)43(53)49-19-21-58-22-20-49)48-41(51)33(23-32-26-37(55-6)40(57-8)38(27-32)56-7)28-36(50)34(24-30-15-11-9-12-16-30)47-44(54)59-45(3,4)5/h9-18,26-27,29,33-36,39,50H,19-25,28H2,1-8H3,(H,46,52)(H,47,54)(H,48,51)/t33-,34+,35+,36+,39+/m1/s1
InChIKey
XDOBWBOUHLVEKA-ZLMBRCODSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-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-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.4466 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.45388 281.1
[M+Na]+ 841.43582 284.4
[M-H]- 817.43932 284.5
[M+NH4]+ 836.48042 284.3
[M+K]+ 857.40976 272.4
[M+H-H2O]+ 801.44386 259.5
[M+HCOO]- 863.44480 284.9
[M+CH3COO]- 877.46045 307.1
[M+Na-2H]- 839.42127 310.2
[M]+ 818.44605 317.6
[M]- 818.44715 317.6
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.