CID 11048450

2'',3''-dihydroxylupinifolin

Structural Information

Molecular Formula
C25H28O7
SMILES
CC1(C=CC2=C(C3=C(C(=C2O1)CC(C(C)(C)O)O)O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C25H28O7/c1-24(2)10-9-15-21(29)20-17(27)12-18(13-5-7-14(26)8-6-13)31-23(20)16(22(15)32-24)11-19(28)25(3,4)30/h5-10,18-19,26,28-30H,11-12H2,1-4H3/t18-,19?/m0/s1
InChIKey
PSOLWKCBNWNCAJ-OYKVQYDMSA-N
Compound name
(8S)-10-(2,3-dihydroxy-3-methylbutyl)-5-hydroxy-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

440.1835 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.19078 206.4
[M+Na]+ 463.17272 212.7
[M-H]- 439.17622 210.9
[M+NH4]+ 458.21732 214.5
[M+K]+ 479.14666 211.5
[M+H-H2O]+ 423.18076 198.8
[M+HCOO]- 485.18170 212.4
[M+CH3COO]- 499.19735 228.0
[M+Na-2H]- 461.15817 208.8
[M]+ 440.18295 208.2
[M]- 440.18405 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.