CID 21636257

(2s,3r,4s,5s,6r)-2-[[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C30H40O16
SMILES
CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](C[C@@H](O2)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3/t15-,16+,17+,18+,20+,21+,22-,23-,24+,25+,29-,30-/m0/s1
InChIKey
KIOGDCNEFKPDDB-KXKATYLASA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2R,4S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.2316 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.23888 244.7
[M+Na]+ 679.22082 247.6
[M-H]- 655.22432 239.2
[M+NH4]+ 674.26542 245.4
[M+K]+ 695.19476 244.5
[M+H-H2O]+ 639.22886 238.0
[M+HCOO]- 701.22980 247.2
[M+CH3COO]- 715.24545 251.1
[M+Na-2H]- 677.20627 268.9
[M]+ 656.23105 251.2
[M]- 656.23215 251.2
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.