CID 5321573

Swertipunicoside

Structural Information

Molecular Formula
C33H26O17
SMILES
COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
InChI
InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1
InChIKey
GNMLPEJAIRBAAO-FLJAPRSHSA-N
Compound name
1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.117 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.12428 247.7
[M+Na]+ 717.10622 255.8
[M-H]- 693.10972 247.0
[M+NH4]+ 712.15082 251.9
[M+K]+ 733.08016 249.4
[M+H-H2O]+ 677.11426 243.8
[M+HCOO]- 739.11520 253.5
[M+CH3COO]- 753.13085 257.1
[M+Na-2H]- 715.09167 269.9
[M]+ 694.11645 269.4
[M]- 694.11755 269.4
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.