CID 489932

Paepalantine-9-o-.beta.-d-glucopyranoside

Structural Information

Molecular Formula
C23H26O10
SMILES
CC1=CC2=C(C3=C(C(=C2C(=O)O1)C)C(=CC(=C3)OC)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C23H26O10/c1-9-5-12-17(22(28)31-9)10(2)16-13(21(12)30-4)6-11(29-3)7-14(16)32-23-20(27)19(26)18(25)15(8-24)33-23/h5-7,15,18-20,23-27H,8H2,1-4H3/t15-,18-,19+,20-,23?/m1/s1
InChIKey
AWMGYGISVYDQCU-MXAKWRIESA-N
Compound name
5,7-dimethoxy-3,10-dimethyl-9-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.1526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15988 207.9
[M+Na]+ 485.14182 217.1
[M-H]- 461.14532 214.1
[M+NH4]+ 480.18642 213.8
[M+K]+ 501.11576 217.7
[M+H-H2O]+ 445.14986 198.7
[M+HCOO]- 507.15080 218.7
[M+CH3COO]- 521.16645 234.3
[M+Na-2H]- 483.12727 208.4
[M]+ 462.15205 217.0
[M]- 462.15315 217.0
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.