CID 131751171

Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]

Structural Information

Molecular Formula
C43H48O24
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H](C(O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O[C@H]7[C@@H]([C@](CO7)(CO)O)O)O
InChI
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1
InChIKey
CRMQLXUPYMVANT-FXDLSBRASA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

948.25354 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.260816 291.2
[M+Na]+ 971.242758 295.9
[M-H]- 947.246264 292.4
[M+NH4]+ 966.287363 294.2
[M+K]+ 987.216698 292.8
[M+H-H2O]+ 931.250800 286.6
[M+HCOO]- 993.251741 294.7
[M+CH3COO]- 1007.267391 297.3
[M+Na-2H]- 969.228206 314.5
[M]+ 948.25299142 303.3
[M]- 948.25408858 303.3
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