CID 53392495

Dinapinone a

Structural Information

Molecular Formula
C46H58O14
SMILES
CCCCC[C@H](C[C@H](C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O
InChI
InChI=1S/C46H58O14/c1-5-7-9-11-27(47)19-29(49)21-31-15-23-13-25-17-33(57-3)39(43(53)35(25)41(51)37(23)45(55)59-31)40-34(58-4)18-26-14-24-16-32(22-30(50)20-28(48)12-10-8-6-2)60-46(56)38(24)42(52)36(26)44(40)54/h13-14,17-18,27-32,47-54H,5-12,15-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+/m1/s1
InChIKey
ZQTBMGRBMQTZNU-GJLCVQKQSA-N
Compound name
(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-8-[(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

834.3826 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.38988 279.9
[M+Na]+ 857.37182 285.2
[M-H]- 833.37532 279.8
[M+NH4]+ 852.41642 282.9
[M+K]+ 873.34576 276.6
[M+H-H2O]+ 817.37986 269.8
[M+HCOO]- 879.38080 283.9
[M+CH3COO]- 893.39645 286.8
[M+Na-2H]- 855.35727 304.4
[M]+ 834.38205 303.1
[M]- 834.38315 303.1
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