CID 10461109

20633-84-5

Structural Information

Molecular Formula
C27H30O15
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=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
MGYBYJXAXUBTQF-FOBVWLSUSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(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]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

232
Patents

594.15845 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 234.4
[M+Na]+ 617.14767 238.3
[M-H]- 593.15117 229.9
[M+NH4]+ 612.19227 235.8
[M+K]+ 633.12161 234.4
[M+H-H2O]+ 577.15571 227.1
[M+HCOO]- 639.15665 237.8
[M+CH3COO]- 653.17230 241.9
[M+Na-2H]- 615.13312 257.5
[M]+ 594.15790 243.9
[M]- 594.15900 243.9
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