CID 507407

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

Structural Information

Molecular Formula
C48H66N4O12
SMILES
CCOC1=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)OCC)O)O)C(=O)N[C@@H](C(C)C)C(=O)NC
InChI
InChI=1S/C48H66N4O12/c1-9-61-41-33(13-11-15-35(41)53)31-21-17-29(18-22-31)25-63-43(47(59)51-37(27(3)4)45(57)49-7)39(55)40(56)44(48(60)52-38(28(5)6)46(58)50-8)64-26-30-19-23-32(24-20-30)34-14-12-16-36(54)42(34)62-10-2/h17-24,27-28,37-40,43-44,55-56H,9-16,25-26H2,1-8H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)/t37-,38-,39+,40+,43+,44+/m0/s1
InChIKey
LMZDJCJHAQPQSA-QDMGSNPFSA-N
Compound name
(2R,3R,4R,5R)-2,5-bis[[4-(2-ethoxy-3-oxocyclohexen-1-yl)phenyl]methoxy]-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

890.4677 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.47498 296.3
[M+Na]+ 913.45692 298.3
[M-H]- 889.46042 302.3
[M+NH4]+ 908.50152 299.8
[M+K]+ 929.43086 287.7
[M+H-H2O]+ 873.46496 273.4
[M+HCOO]- 935.46590 300.0
[M+CH3COO]- 949.48155 325.6
[M+Na-2H]- 911.44237 331.4
[M]+ 890.46715 334.5
[M]- 890.46825 334.5
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

patents stripe