CID 14841205

Kaempferol-3-o-rutinoside-7-o-glucuronide

Structural Information

Molecular Formula
C33H38O21
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)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C33H38O21/c1-9-17(36)20(39)24(43)31(49-9)48-8-15-18(37)21(40)25(44)33(52-15)53-28-19(38)16-13(35)6-12(7-14(16)51-27(28)10-2-4-11(34)5-3-10)50-32-26(45)22(41)23(42)29(54-32)30(46)47/h2-7,9,15,17-18,20-26,29,31-37,39-45H,8H2,1H3,(H,46,47)/t9-,15+,17-,18+,20+,21-,22-,23-,24+,25+,26+,29-,31+,32+,33-/m0/s1
InChIKey
AVISVHAJGJXBKQ-UMULLHGQSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.19055 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.19783 262.4
[M+Na]+ 793.17977 264.9
[M-H]- 769.18327 259.6
[M+NH4]+ 788.22437 264.0
[M+K]+ 809.15371 262.2
[M+H-H2O]+ 753.18781 258.8
[M+HCOO]- 815.18875 265.3
[M+CH3COO]- 829.20440 268.6
[M+Na-2H]- 791.16522 288.3
[M]+ 770.19000 272.2
[M]- 770.19110 272.2
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.