CID 102152456

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-methoxy-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
C28H30O16
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)OC)O)O)O
InChI
InChI=1S/C28H30O16/c1-9-19(31)20(32)23(35)27(40-9)43-14-4-3-10(5-16(14)39-2)15-8-13(30)18-12(29)6-11(7-17(18)42-15)41-28-24(36)21(33)22(34)25(44-28)26(37)38/h3-9,19-25,27-29,31-36H,1-2H3,(H,37,38)/t9-,19-,20+,21-,22-,23+,24+,25-,27-,28+/m0/s1
InChIKey
ZENWXUBCITVBTM-RUWMYPARSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-methoxy-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

622.1534 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.16068 240.5
[M+Na]+ 645.14262 243.9
[M-H]- 621.14612 237.2
[M+NH4]+ 640.18722 242.0
[M+K]+ 661.11656 239.0
[M+H-H2O]+ 605.15066 232.9
[M+HCOO]- 667.15160 243.9
[M+CH3COO]- 681.16725 247.8
[M+Na-2H]- 643.12807 263.9
[M]+ 622.15285 251.5
[M]- 622.15395 251.5
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.