CID 49831797

6-o-(alpha-l-rhamnopyranosyl)-(1->6)-beta-d-glucopyranosyl)emodin

Structural Information

Molecular Formula
C27H30O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C(=C3)O)C(=O)C5=C(C4=O)C=C(C=C5O)C)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-8-3-11-16(13(28)4-8)21(33)17-12(19(11)31)5-10(6-14(17)29)40-27-25(37)23(35)20(32)15(41-27)7-38-26-24(36)22(34)18(30)9(2)39-26/h3-6,9,15,18,20,22-30,32,34-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
ONVSAQAKTNQZOT-IMVNTBEWSA-N
Compound name
1,8-dihydroxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1636 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 229.8
[M+Na]+ 601.15282 233.5
[M-H]- 577.15632 224.5
[M+NH4]+ 596.19742 230.8
[M+K]+ 617.12676 228.7
[M+H-H2O]+ 561.16086 221.5
[M+HCOO]- 623.16180 232.9
[M+CH3COO]- 637.17745 237.1
[M+Na-2H]- 599.13827 252.2
[M]+ 578.16305 237.1
[M]- 578.16415 237.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.