CID 505986

(2r,3r,4r,5r)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxo-cyclohexen-1-yl)phenyl]methoxy]-n,n'-bis[(1s)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

Structural Information

Molecular Formula
C44H58N4O12
SMILES
CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=C(C(=O)CCC2)O)O)O)OCC3=CC=C(C=C3)C4=C(C(=O)CCC4)O
InChI
InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,33-34,37-40,51-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t33-,34-,37+,38+,39+,40+/m0/s1
InChIKey
MJZPMJQELJOBQB-VGJLQNKPSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis[[4-(2-hydroxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

834.40515 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.41243 283.0
[M+Na]+ 857.39437 284.6
[M-H]- 833.39787 288.7
[M+NH4]+ 852.43897 286.4
[M+K]+ 873.36831 275.9
[M+H-H2O]+ 817.40241 260.2
[M+HCOO]- 879.40335 286.9
[M+CH3COO]- 893.41900 313.6
[M+Na-2H]- 855.37982 318.1
[M]+ 834.40460 320.4
[M]- 834.40570 320.4
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.