CID 489929

Paepalantine-9-o-.beta.-d-glucopyranosyl-(1->6)-.beta.-d-glucopyranoside

Structural Information

Molecular Formula
C29H36O15
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)COC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC
InChI
InChI=1S/C29H36O15/c1-10-5-13-19(27(37)41-10)11(2)18-14(26(13)39-4)6-12(38-3)7-15(18)42-29-25(36)23(34)21(32)17(44-29)9-40-28-24(35)22(33)20(31)16(8-30)43-28/h5-7,16-17,20-25,28-36H,8-9H2,1-4H3/t16-,17-,20-,21-,22+,23+,24-,25-,28?,29?/m1/s1
InChIKey
GTDVYGNOEMSFTF-SJHURVECSA-N
Compound name
5,7-dimethoxy-3,10-dimethyl-9-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.20544 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.21272 241.4
[M+Na]+ 647.19466 245.5
[M-H]- 623.19816 237.1
[M+NH4]+ 642.23926 242.9
[M+K]+ 663.16860 240.0
[M+H-H2O]+ 607.20270 235.4
[M+HCOO]- 669.20364 244.8
[M+CH3COO]- 683.21929 248.7
[M+Na-2H]- 645.18011 264.2
[M]+ 624.20489 251.5
[M]- 624.20599 251.5
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.