CID 472714

165453-87-2

Structural Information

Molecular Formula
C44H60N4O9
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)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C44H60N4O9/c1-29(2)39(41(51)45-35(26-31-16-12-9-13-17-31)42(52)48-20-22-56-23-21-48)47-40(50)33(24-32-18-19-37(54-6)38(27-32)55-7)28-36(49)34(25-30-14-10-8-11-15-30)46-43(53)57-44(3,4)5/h8-19,27,29,33-36,39,49H,20-26,28H2,1-7H3,(H,45,51)(H,46,53)(H,47,50)/t33-,34+,35+,36+,39+/m1/s1
InChIKey
KIIHNSIBDUKZMM-ZLMBRCODSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[(3,4-dimethoxyphenyl)methyl]-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-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.43604 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.44332 279.4
[M+Na]+ 811.42526 279.4
[M-H]- 787.42876 279.1
[M+NH4]+ 806.46986 279.2
[M+K]+ 827.39920 272.3
[M+H-H2O]+ 771.43330 266.8
[M+HCOO]- 833.43424 279.9
[M+CH3COO]- 847.44989 301.1
[M+Na-2H]- 809.41071 304.6
[M]+ 788.43549 313.1
[M]- 788.43659 313.1
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.