CID 162986472

(2r,3r,4r,5r,6s)-2-[[(2r,3s,4s,5r,6r)-6-[[(2r,3s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C27H34O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC4=C(C=C(C=C4O[C@@H]3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H34O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-6,9,17-37H,7-8H2,1H3/t9-,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
PKKUTJOKYCMKKA-RPOZNQEGSA-N
Compound name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.18976 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19704 234.1
[M+Na]+ 621.17898 237.0
[M-H]- 597.18248 228.2
[M+NH4]+ 616.22358 234.9
[M+K]+ 637.15292 234.7
[M+H-H2O]+ 581.18702 227.0
[M+HCOO]- 643.18796 236.8
[M+CH3COO]- 657.20361 240.9
[M+Na-2H]- 619.16443 257.9
[M]+ 598.18921 240.7
[M]- 598.19031 240.7
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.