CID 489930

Paepalantine-9-o-.alpha.-l-arabinopyranosyl-(1->6)-.beta.-d-glucopyranoside

Structural Information

Molecular Formula
C28H34O14
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](CO5)O)O)O)O)O)O)OC
InChI
InChI=1S/C28H34O14/c1-10-5-13-19(26(35)40-10)11(2)18-14(25(13)37-4)6-12(36-3)7-16(18)41-28-24(34)22(32)21(31)17(42-28)9-39-27-23(33)20(30)15(29)8-38-27/h5-7,15,17,20-24,27-34H,8-9H2,1-4H3/t15-,17+,20-,21+,22-,23+,24+,27?,28?/m0/s1
InChIKey
RYZALLRQADFRJM-RKZOINNLSA-N
Compound name
5,7-dimethoxy-3,10-dimethyl-9-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S)-3,4,5-trihydroxyoxan-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

594.1949 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.20218 237.9
[M+Na]+ 617.18412 242.0
[M-H]- 593.18762 233.5
[M+NH4]+ 612.22872 239.3
[M+K]+ 633.15806 236.4
[M+H-H2O]+ 577.19216 231.3
[M+HCOO]- 639.19310 241.3
[M+CH3COO]- 653.20875 259.8
[M+Na-2H]- 615.16957 260.1
[M]+ 594.19435 248.1
[M]- 594.19545 248.1
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.