CID 102147850

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H28O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H28O16/c1-8-18(31)19(32)22(35)26(39-8)42-14-3-2-9(4-11(14)28)15-7-13(30)17-12(29)5-10(6-16(17)41-15)40-27-23(36)20(33)21(34)24(43-27)25(37)38/h2-8,18-24,26-29,31-36H,1H3,(H,37,38)/t8-,18-,19+,20-,21-,22+,23+,24-,26-,27+/m0/s1
InChIKey
PYKXXYKNFWZUIX-ZHFACJDASA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.13776 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.14504 236.3
[M+Na]+ 631.12698 239.7
[M-H]- 607.13048 232.8
[M+NH4]+ 626.17158 237.9
[M+K]+ 647.10092 235.6
[M+H-H2O]+ 591.13502 228.8
[M+HCOO]- 653.13596 239.8
[M+CH3COO]- 667.15161 243.8
[M+Na-2H]- 629.11243 259.8
[M]+ 608.13721 247.2
[M]- 608.13831 247.2
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.