CID 74978261

Isorhamnetin 3-sophoroside 7-rhamnoside

Structural Information

Molecular Formula
C34H42O21
SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O
InChI
InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(49-10)50-12-6-14(38)19-16(7-12)51-29(11-3-4-13(37)15(5-11)48-2)30(23(19)42)54-34-31(26(45)22(41)18(9-36)53-34)55-33-28(47)25(44)21(40)17(8-35)52-33/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3
InChIKey
FJQKXKNZQQBTDD-UHFFFAOYSA-N
Compound name
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

786.22186 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.22914 263.4
[M+Na]+ 809.21108 263.8
[M+NH4]+ 804.25568 263.7
[M+K]+ 825.18502 270.8
[M-H]- 785.21458 257.9
[M+Na-2H]- 807.19653 285.7
[M]+ 786.22131 262.1
[M]- 786.22241 262.1
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

patents stripe