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 258.5
[M+Na]+ 747.31982 259.9
[M-H]- 723.32332 255.7
[M+NH4]+ 742.36442 259.3
[M+K]+ 763.29376 254.5
[M+H-H2O]+ 707.32786 248.4
[M+HCOO]- 769.32880 260.8
[M+CH3COO]- 783.34445 278.7
[M+Na-2H]- 745.30527 282.9
[M]+ 724.33005 268.8
[M]- 724.33115 268.8
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.