CID 102274234

(2s,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H26O20
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H26O20/c28-7-3-6(43-26-18(37)14(33)16(35)22(46-26)24(39)40)4-10-11(7)13(32)21(20(44-10)5-1-8(29)12(31)9(30)2-5)45-27-19(38)15(34)17(36)23(47-27)25(41)42/h1-4,14-19,22-23,26-31,33-38H,(H,39,40)(H,41,42)/t14-,15-,16-,17-,18+,19+,22-,23-,26+,27+/m0/s1
InChIKey
JONQSBBWXLTYCR-OVKMKJOGSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.10175 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.10903 242.1
[M+Na]+ 693.09097 244.5
[M-H]- 669.09447 240.0
[M+NH4]+ 688.13557 243.7
[M+K]+ 709.06491 241.2
[M+H-H2O]+ 653.09901 235.9
[M+HCOO]- 715.09995 245.4
[M+CH3COO]- 729.11560 249.3
[M+Na-2H]- 691.07642 266.5
[M]+ 670.10120 252.1
[M]- 670.10230 252.1
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.