CID 131750833

Kaempferol 3-sophorotrioside 7-sophoroside

Structural Information

Molecular Formula
C45H60O31
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
InChI
InChI=1S/C45H60O31/c46-7-17-23(53)29(59)34(64)41(68-17)74-38-31(61)25(55)19(9-48)70-43(38)66-14-5-15(52)22-16(6-14)67-36(12-1-3-13(51)4-2-12)37(28(22)58)73-44-40(33(63)27(57)20(10-49)71-44)76-45-39(32(62)26(56)21(11-50)72-45)75-42-35(65)30(60)24(54)18(8-47)69-42/h1-6,17-21,23-27,29-35,38-57,59-65H,7-11H2
InChIKey
DLZIWIUFISZZLL-UHFFFAOYSA-N
Compound name
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

1096.3119 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.3192 305.3
[M+Na]+ 1119.3011 309.5
[M-H]- 1095.3046 305.3
[M+NH4]+ 1114.3457 308.1
[M+K]+ 1135.2751 307.6
[M+H-H2O]+ 1079.3092 310.5
[M+HCOO]- 1141.3101 308.2
[M+CH3COO]- 1155.3258 310.3
[M+Na-2H]- 1117.2866 336.0
[M]+ 1096.3114 311.9
[M]- 1096.3124 311.9
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