CID 5482753

(2r,6r)-2,6-dibenzyl-4-hydroxy-n-[(1s,2s)-2-methyl-1-(2-morpholinoethylcarbamoyl)butyl]-n'-[(1r,2s)-2-methyl-1-(2-morpholinoethylcarbamoyl)butyl]heptanediamide

Structural Information

Molecular Formula
C45H70N6O7
SMILES
CC[C@H](C)[C@H](C(=O)NCCN1CCOCC1)NC(=O)[C@H](CC2=CC=CC=C2)CC(C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCN4CCOCC4)O
InChI
InChI=1S/C45H70N6O7/c1-5-33(3)40(44(55)46-17-19-50-21-25-57-26-22-50)48-42(53)37(29-35-13-9-7-10-14-35)31-39(52)32-38(30-36-15-11-8-12-16-36)43(54)49-41(34(4)6-2)45(56)47-18-20-51-23-27-58-28-24-51/h7-16,33-34,37-41,52H,5-6,17-32H2,1-4H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t33-,34-,37+,38+,39?,40-,41+/m0/s1
InChIKey
YOCFUAMOLCTDLH-ZKZHBEOVSA-N
Compound name
(2R,6R)-2,6-dibenzyl-4-hydroxy-N-[(2R,3S)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]-N'-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.5306 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.53788 289.7
[M+Na]+ 829.51982 288.9
[M-H]- 805.52332 289.1
[M+NH4]+ 824.56442 290.9
[M+K]+ 845.49376 282.0
[M+H-H2O]+ 789.52786 268.2
[M+HCOO]- 851.52880 291.2
[M+CH3COO]- 865.54445 307.6
[M+Na-2H]- 827.50527 318.2
[M]+ 806.53005 325.0
[M]- 806.53115 325.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.