CID 5481664

Isorhamnetin-3-o-rutinoside-4'-o-glucoside

Structural Information

Molecular Formula
C34H42O21
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)C5=CC(=C(C=C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C34H42O21/c1-10-20(38)24(42)27(45)32(50-10)49-9-18-22(40)26(44)29(47)34(54-18)55-31-23(41)19-13(37)6-12(36)7-16(19)51-30(31)11-3-4-14(15(5-11)48-2)52-33-28(46)25(43)21(39)17(8-35)53-33/h3-7,10,17-18,20-22,24-29,32-40,42-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33?,34-/m0/s1
InChIKey
CIMIDTVULPXVNY-KPSGJBCCSA-N
Compound name
5,7-dihydroxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

786.22186 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.22914 264.8
[M+Na]+ 809.21108 268.1
[M-H]- 785.21458 261.4
[M+NH4]+ 804.25568 266.4
[M+K]+ 825.18502 264.9
[M+H-H2O]+ 769.21912 262.1
[M+HCOO]- 831.22006 267.7
[M+CH3COO]- 845.23571 271.0
[M+Na-2H]- 807.19653 290.9
[M]+ 786.22131 273.4
[M]- 786.22241 273.4
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.