CID 145944414

Julichrome q6-6

Structural Information

Molecular Formula
C38H38O12
SMILES
C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)[C@H]([C@@](CC6=O)(C)O)[C@@H](C)OC(=O)C)O)O)O)OC(=O)C
InChI
InChI=1S/C38H38O12/c1-15(49-17(3)39)31-23-11-19-7-9-21(33(43)27(19)35(45)29(23)25(41)13-37(31,5)47)22-10-8-20-12-24-30(36(46)28(20)34(22)44)26(42)14-38(6,48)32(24)16(2)50-18(4)40/h7-12,15-16,31-32,43-48H,13-14H2,1-6H3/t15-,16-,31-,32-,37+,38+/m1/s1
InChIKey
UYEWMDUNNUBCMC-WJUADSEPSA-N
Compound name
[(1R)-1-[(1S,2S)-6-[(5S,6S)-5-[(1R)-1-acetyloxyethyl]-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

686.2363 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.24358 249.6
[M+Na]+ 709.22552 257.9
[M-H]- 685.22902 251.3
[M+NH4]+ 704.27012 253.6
[M+K]+ 725.19946 243.5
[M+H-H2O]+ 669.23356 235.8
[M+HCOO]- 731.23450 255.3
[M+CH3COO]- 745.25015 279.0
[M+Na-2H]- 707.21097 272.3
[M]+ 686.23575 273.9
[M]- 686.23685 273.9
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