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

4
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 231.4
[M+Na]+ 597.19422 233.6
[M-H]- 573.19772 236.6
[M+NH4]+ 592.23882 231.6
[M+K]+ 613.16816 236.7
[M+H-H2O]+ 557.20226 224.0
[M+HCOO]- 619.20320 228.4
[M+CH3COO]- 633.21885 255.9
[M+Na-2H]- 595.17967 256.9
[M]+ 574.20445 247.7
[M]- 574.20555 247.7
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.