CID 162911040

Derieliptoside a

Structural Information

Molecular Formula
C29H34O13
SMILES
COC1=C(C=C2C(=C1)[C@]3([C@@H](CO2)OC4=C([C@@H]3O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)OC
InChI
InChI=1S/C29H34O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,27-28,30-35H,1,6,9-11H2,2-3H3/t17-,21-,22-,23-,24+,25-,27+,28-,29-/m1/s1
InChIKey
SFNXYXPFXFEMOK-JEYDOWSWSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[2-[(1R,6R,12S,13S)-12,13-dihydroxy-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
1
Annotation Hits

0
References

0
Patents

590.19995 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.20723 236.6
[M+Na]+ 613.18917 238.1
[M-H]- 589.19267 232.1
[M+NH4]+ 608.23377 237.6
[M+K]+ 629.16311 240.2
[M+H-H2O]+ 573.19721 231.6
[M+HCOO]- 635.19815 239.5
[M+CH3COO]- 649.21380 243.5
[M+Na-2H]- 611.17462 255.1
[M]+ 590.19940 245.0
[M]- 590.20050 245.0
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.