CID 91864469

Rhodionidin

Structural Information

Molecular Formula
C27H30O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c1-8-15(31)18(34)21(37)26(39-8)40-12-6-11(30)14-17(33)20(36)23(9-2-4-10(29)5-3-9)42-25(14)24(12)43-27-22(38)19(35)16(32)13(7-28)41-27/h2-6,8,13,15-16,18-19,21-22,26-32,34-38H,7H2,1H3/t8-,13+,15-,16+,18+,19-,21+,22+,26-,27-/m0/s1
InChIKey
CQFZDNWCTZWQSH-UCPCOQSFSA-N
Compound name
3,5-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

610.1534 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 235.3
[M+Na]+ 633.14262 239.2
[M-H]- 609.14612 230.9
[M+NH4]+ 628.18722 236.8
[M+K]+ 649.11656 235.5
[M+H-H2O]+ 593.15066 228.7
[M+HCOO]- 655.15160 238.7
[M+CH3COO]- 669.16725 242.8
[M+Na-2H]- 631.12807 258.8
[M]+ 610.15285 244.5
[M]- 610.15395 244.5
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