CID 503734

Cassiaoccidentalin a

Structural Information

Molecular Formula
C27H28O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9-,10-,19-,20-,22+,24+,25+,26-,27-/m0/s1
InChIKey
KCQFNIYRJNSNLG-MTJGCPMUSA-N
Compound name
5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

560.153 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.16028 231.3
[M+Na]+ 583.14222 235.8
[M-H]- 559.14572 227.2
[M+NH4]+ 578.18682 233.0
[M+K]+ 599.11616 230.7
[M+H-H2O]+ 543.15026 223.6
[M+HCOO]- 605.15120 235.1
[M+CH3COO]- 619.16685 251.9
[M+Na-2H]- 581.12767 254.6
[M]+ 560.15245 242.5
[M]- 560.15355 242.5
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