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]+ 625.212716 241.4
[M+Na]+ 647.194658 245.5
[M-H]- 623.198164 237.1
[M+NH4]+ 642.239263 242.9
[M+K]+ 663.168598 240.0
[M+H-H2O]+ 607.202700 235.4
[M+HCOO]- 669.203641 244.8
[M+CH3COO]- 683.219291 248.7
[M+Na-2H]- 645.180106 264.2
[M]+ 624.20489142 251.5
[M]- 624.20598858 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

literature stripe

Patent stripe

No patent data available for this compound.