CID 20054929

Glucofrangulin a

Structural Information

Molecular Formula
C27H30O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)C5=C(C3=O)C=C(C=C5O)C)O)O)O
InChI
InChI=1S/C27H30O14/c1-8-3-11-16(13(29)4-8)21(33)17-12(19(11)31)5-10(39-26-24(36)22(34)18(30)9(2)38-26)6-14(17)40-27-25(37)23(35)20(32)15(7-28)41-27/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
GPSQZOFVCVOOIE-QWVHOXPHSA-N
Compound name
1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

75
Patents

578.1636 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.170876 229.8
[M+Na]+ 601.152818 233.5
[M-H]- 577.156324 224.5
[M+NH4]+ 596.197423 230.8
[M+K]+ 617.126758 228.7
[M+H-H2O]+ 561.160860 221.5
[M+HCOO]- 623.161801 232.9
[M+CH3COO]- 637.177451 237.1
[M+Na-2H]- 599.138266 252.2
[M]+ 578.16305142 237.1
[M]- 578.16414858 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

literature stripe

Patent stripe

patents stripe