CID 101620921

3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Structural Information

Molecular Formula
C32H38O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)C)O)O)O)O)O
InChI
InChI=1S/C32H38O14/c1-12(2)5-10-17-18(34)11-19(35)20-23(38)29(27(44-28(17)20)15-6-8-16(33)9-7-15)45-32-30(25(40)22(37)14(4)43-32)46-31-26(41)24(39)21(36)13(3)42-31/h5-9,11,13-14,21-22,24-26,30-37,39-41H,10H2,1-4H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
InChIKey
ZRCODBBSMJOEAY-NLDOALJTSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.22614 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.23342 246.1
[M+Na]+ 669.21536 250.6
[M-H]- 645.21886 243.1
[M+NH4]+ 664.25996 248.1
[M+K]+ 685.18930 244.6
[M+H-H2O]+ 629.22340 238.4
[M+HCOO]- 691.22434 249.8
[M+CH3COO]- 705.23999 253.6
[M+Na-2H]- 667.20081 271.0
[M]+ 646.22559 259.5
[M]- 646.22669 259.5
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

No patent data available for this compound.