CID 10970624

(2s)-4',5-dihydroxy-8-hydroxymethyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1(C=CC2=C(C3=C(C(=C2O1)CO)O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C21H20O6/c1-21(2)8-7-13-18(25)17-15(24)9-16(11-3-5-12(23)6-4-11)26-20(17)14(10-22)19(13)27-21/h3-8,16,22-23,25H,9-10H2,1-2H3/t16-/m0/s1
InChIKey
NDFCDWPCDQESDP-INIZCTEOSA-N
Compound name
(8S)-5-hydroxy-10-(hydroxymethyl)-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12598 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 186.3
[M+Na]+ 391.11520 195.4
[M-H]- 367.11870 192.9
[M+NH4]+ 386.15980 198.4
[M+K]+ 407.08914 193.1
[M+H-H2O]+ 351.12324 178.2
[M+HCOO]- 413.12418 197.9
[M+CH3COO]- 427.13983 196.2
[M+Na-2H]- 389.10065 190.5
[M]+ 368.12543 188.1
[M]- 368.12653 188.1
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

No patent data available for this compound.