CID 70698280

Cassiaoccidentalin b

Structural Information

Molecular Formula
C27H28O14
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)O
InChI
InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22,24-29,31-35,37H,1-2H3/t8-,9-,19-,20-,22+,24+,25+,26-,27-/m0/s1
InChIKey
WGIMZJFXUGTVFX-RUYCBFJTSA-N
Compound name
2-(3,4-dihydroxyphenyl)-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]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

576.1479 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.15518 232.0
[M+Na]+ 599.13712 236.5
[M-H]- 575.14062 228.0
[M+NH4]+ 594.18172 233.7
[M+K]+ 615.11106 231.5
[M+H-H2O]+ 559.14516 224.9
[M+HCOO]- 621.14610 235.8
[M+CH3COO]- 635.16175 239.9
[M+Na-2H]- 597.12257 255.7
[M]+ 576.14735 242.9
[M]- 576.14845 242.9
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