CID 102402414

Iristectorin a-6''-o-glucoside

Structural Information

Molecular Formula
C29H34O17
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-40-13-4-3-10(5-12(13)31)11-8-42-14-6-15(27(41-2)22(35)18(14)19(11)32)44-29-26(39)24(37)21(34)17(46-29)9-43-28-25(38)23(36)20(33)16(7-30)45-28/h3-6,8,16-17,20-21,23-26,28-31,33-39H,7,9H2,1-2H3/t16-,17-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1
InChIKey
DARREVOKIDQGOV-SFMJQTNTSA-N
Compound name
5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.1796 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.18688 244.7
[M+Na]+ 677.16882 248.4
[M-H]- 653.17232 240.6
[M+NH4]+ 672.21342 246.0
[M+K]+ 693.14276 243.7
[M+H-H2O]+ 637.17686 238.1
[M+HCOO]- 699.17780 247.8
[M+CH3COO]- 713.19345 251.7
[M+Na-2H]- 675.15427 267.9
[M]+ 654.17905 253.3
[M]- 654.18015 253.3
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

No patent data available for this compound.