CID 475862

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

Structural Information

Molecular Formula
C46H62N4O10
SMILES
CC1=C(CCCC1=O)C2=CC=C(C=C2)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCC3=CC=C(C=C3)C4=C(C(=O)CCC4)C)O)O)C(=O)N[C@@H](C(C)C)C(=O)NC
InChI
InChI=1S/C46H62N4O10/c1-25(2)37(43(55)47-7)49-45(57)41(59-23-29-15-19-31(20-16-29)33-11-9-13-35(51)27(33)5)39(53)40(54)42(46(58)50-38(26(3)4)44(56)48-8)60-24-30-17-21-32(22-18-30)34-12-10-14-36(52)28(34)6/h15-22,25-26,37-42,53-54H,9-14,23-24H2,1-8H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t37-,38-,39+,40+,41+,42+/m0/s1
InChIKey
ARQHJMGENPEDCT-ZVGMXEIGSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis[[4-(2-methyl-3-oxocyclohexen-1-yl)phenyl]methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

830.4466 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.45388 287.0
[M+Na]+ 853.43582 289.9
[M-H]- 829.43932 293.2
[M+NH4]+ 848.48042 291.0
[M+K]+ 869.40976 279.4
[M+H-H2O]+ 813.44386 264.3
[M+HCOO]- 875.44480 291.4
[M+CH3COO]- 889.46045 316.9
[M+Na-2H]- 851.42127 322.5
[M]+ 830.44605 328.0
[M]- 830.44715 328.0
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.