CID 6445962

Reoselin a

Structural Information

Molecular Formula
C36H52O15
SMILES
C/C(=C\CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/CC[C@@H](C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C36H52O15/c1-19(6-5-7-20(2)14-15-46-22-11-9-21-10-13-27(39)47-23(21)16-22)8-12-26(36(3,4)45)50-35-33(31(43)29(41)25(18-38)49-35)51-34-32(44)30(42)28(40)24(17-37)48-34/h6,9-11,13-14,16,24-26,28-35,37-38,40-45H,5,7-8,12,15,17-18H2,1-4H3/b19-6+,20-14+/t24-,25-,26+,28-,29-,30+,31+,32-,33-,34+,35+/m1/s1
InChIKey
IRJOYYJBFNUUNS-HYEWAJBBSA-N
Compound name
7-[(2E,6E,10S)-10-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.3306 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.33788 256.3
[M+Na]+ 747.31982 257.4
[M+NH4]+ 742.36442 256.7
[M+K]+ 763.29376 260.6
[M-H]- 723.32332 250.4
[M+Na-2H]- 745.30527 275.4
[M]+ 724.33005 255.0
[M]- 724.33115 255.0
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.