CID 90657709

Dalcochinin glucoside

Structural Information

Molecular Formula
C29H34O12
SMILES
COC1=C(C=C2C(=C1)C3[C@H](C4=C(C5=C(C=C4)O[C@H](C5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC3CO2)O)OC
InChI
InChI=1S/C29H34O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-27,29-34H,1,7,9-11H2,2-3H3/t17-,21-,22?,23?,24+,25-,26+,27-,29-/m1/s1
InChIKey
YRUIPRJNLCHFCW-JPRGKZKNSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[2-[(6R,12R)-12-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

574.205 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.21228 234.1
[M+Na]+ 597.19422 242.1
[M+NH4]+ 592.23882 236.8
[M+K]+ 613.16816 244.7
[M-H]- 573.19772 239.4
[M+Na-2H]- 595.17967 251.5
[M]+ 574.20445 236.3
[M]- 574.20555 236.3
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

patents stripe