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

1
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

patents stripe