CID 102277423

5-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(3-methylbutyl)-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C32H40O16
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=CC(=CC4=C3C(=O)C(=C(O4)C5=CC(=C(C(=C5)O)O)O)CCC(C)C)O)CO)O)O)O)O)O
InChI
InChI=1S/C32H40O16/c1-11(2)4-5-15-23(38)21-18(45-29(15)13-6-16(35)24(39)17(36)7-13)8-14(34)9-19(21)46-32-30(27(42)25(40)20(10-33)47-32)48-31-28(43)26(41)22(37)12(3)44-31/h6-9,11-12,20,22,25-28,30-37,39-43H,4-5,10H2,1-3H3/t12-,20+,22-,25+,26+,27-,28+,30+,31-,32+/m0/s1
InChIKey
ZNGICWZSXCCSHV-ZNUYTMHKSA-N
Compound name
5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(3-methylbutyl)-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.2316 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.23888 249.7
[M+Na]+ 703.22082 254.0
[M-H]- 679.22432 246.7
[M+NH4]+ 698.26542 251.6
[M+K]+ 719.19476 248.8
[M+H-H2O]+ 663.22886 242.9
[M+HCOO]- 725.22980 253.3
[M+CH3COO]- 739.24545 257.0
[M+Na-2H]- 701.20627 275.0
[M]+ 680.23105 261.9
[M]- 680.23215 261.9
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.