CID 137321935

Methyl (3r,3'r)-3,5',8',10-tetrahydroxy-3'-[(2s,4r,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3h-benzo[f][1]benzofuran]-7-carboxylate

Structural Information

Molecular Formula
C33H30O17
SMILES
C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C3=C(C(=O)C4=C(C3=O)C(=CC(=C4O)OC)O)OC25[C@@H](CC6=C(O5)C(=C7C(=C6)C=C(OC7=O)C(=O)OC)O)O)OC)O
InChI
InChI=1S/C33H30O17/c1-10-23(36)15(44-3)9-18(46-10)48-30-22-25(38)20-13(34)8-14(43-2)24(37)21(20)27(40)29(22)50-33(30)17(35)7-12-5-11-6-16(31(41)45-4)47-32(42)19(11)26(39)28(12)49-33/h5-6,8,10,15,17-18,23,30,34-37,39H,7,9H2,1-4H3/t10-,15+,17+,18-,23-,30+,33?/m0/s1
InChIKey
JITQDIFDJYMZKN-YJACHSPLSA-N
Compound name
methyl (3R,3'R)-3,5',8',10-tetrahydroxy-3'-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.1483 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.15558 252.8
[M+Na]+ 721.13752 255.9
[M-H]- 697.14102 251.0
[M+NH4]+ 716.18212 255.0
[M+K]+ 737.11146 254.3
[M+H-H2O]+ 681.14556 249.7
[M+HCOO]- 743.14650 256.6
[M+CH3COO]- 757.16215 260.1
[M+Na-2H]- 719.12297 271.8
[M]+ 698.14775 265.5
[M]- 698.14885 265.5
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

No patent data available for this compound.