CID 71587230

Emodin-8-o-beta-gentiobioside

Structural Information

Molecular Formula
C27H30O15
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[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/C27H30O15/c1-8-2-10-16(12(30)3-8)21(34)17-11(18(10)31)4-9(29)5-13(17)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
CAWCIUJVWYETGQ-ONMHTNRHSA-N
Compound name
1,6-dihydroxy-3-methyl-8-[(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]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

594.15845 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 230.4
[M+Na]+ 617.14767 233.8
[M-H]- 593.15117 225.0
[M+NH4]+ 612.19227 231.2
[M+K]+ 633.12161 229.6
[M+H-H2O]+ 577.15571 222.4
[M+HCOO]- 639.15665 233.4
[M+CH3COO]- 653.17230 237.6
[M+Na-2H]- 615.13312 252.7
[M]+ 594.15790 236.8
[M]- 594.15900 236.8
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