CID 157009800

Dulcinoside

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)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(39-9)38-8-16-20(32)23(35)24(36)26(41-16)18-13(30)7-15-17(21(18)33)12(29)6-14(40-15)10-2-4-11(28)5-3-10/h2-7,9,16,19-20,22-28,30-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
FESGFDALJOTSAP-JQSIJGRPSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1636 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.170876 232.0
[M+Na]+ 601.152818 236.2
[M-H]- 577.156324 227.4
[M+NH4]+ 596.197423 233.5
[M+K]+ 617.126758 232.3
[M+H-H2O]+ 561.160860 224.5
[M+HCOO]- 623.161801 235.5
[M+CH3COO]- 637.177451 239.6
[M+Na-2H]- 599.138266 255.4
[M]+ 578.16305142 242.2
[M]- 578.16414858 242.2
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.