CID 145944420

Dinapinone e

Structural Information

Molecular Formula
C46H58O16
SMILES
COC1=CC2=CC3=C(C(=C2C(=C1C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCCO)O)O)C=C5C=C4OC)O)O)O)O)C(=O)O[C@@H](C3)C[C@@H](C[C@@H](CCCCCO)O)O
InChI
InChI=1S/C46H58O16/c1-59-33-17-25-13-23-15-31(21-29(51)19-27(49)9-5-3-7-11-47)61-45(57)37(23)41(53)35(25)43(55)39(33)40-34(60-2)18-26-14-24-16-32(22-30(52)20-28(50)10-6-4-8-12-48)62-46(58)38(24)42(54)36(26)44(40)56/h13-14,17-18,27-32,47-56H,3-12,15-16,19-22H2,1-2H3/t27-,28-,29-,30-,31+,32+/m1/s1
InChIKey
CWJCSQVZVOXGSH-GJLCVQKQSA-N
Compound name
(3S)-8-[(3S)-9,10-dihydroxy-7-methoxy-1-oxo-3-[(2R,4R)-2,4,9-trihydroxynonyl]-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3-[(2R,4R)-2,4,9-trihydroxynonyl]-3,4-dihydrobenzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.3725 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.37978 282.6
[M+Na]+ 889.36172 287.2
[M-H]- 865.36522 282.2
[M+NH4]+ 884.40632 285.3
[M+K]+ 905.33566 279.8
[M+H-H2O]+ 849.36976 272.7
[M+HCOO]- 911.37070 286.2
[M+CH3COO]- 925.38635 289.0
[M+Na-2H]- 887.34717 306.8
[M]+ 866.37195 303.6
[M]- 866.37305 303.6
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.