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

literature stripe

Patent stripe

patents stripe