CID 100921414

(2s,3s,4s,5r,6s)-6-[2-[4-[(2s,3r,4s,5s,6r)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C30H30O19
SMILES
C1=CC(=CC=C1C2=CC(=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)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)/t17-,21-,22+,23+,24+,25-,26-,27+,29-,30-/m1/s1
InChIKey
KWPZKEPPMDOLFK-QWPFMXMHSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[4-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.1381 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.14538 250.5
[M+Na]+ 717.12732 252.0
[M-H]- 693.13082 248.8
[M+NH4]+ 712.17192 251.8
[M+K]+ 733.10126 247.5
[M+H-H2O]+ 677.13536 241.9
[M+HCOO]- 739.13630 253.4
[M+CH3COO]- 753.15195 257.0
[M+Na-2H]- 715.11277 274.0
[M]+ 694.13755 262.4
[M]- 694.13865 262.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.