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

16
Patents

948.25354 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.26082 291.2
[M+Na]+ 971.24276 295.9
[M-H]- 947.24626 292.4
[M+NH4]+ 966.28736 294.2
[M+K]+ 987.21670 292.8
[M+H-H2O]+ 931.25080 286.6
[M+HCOO]- 993.25174 294.7
[M+CH3COO]- 1007.2674 297.3
[M+Na-2H]- 969.22821 314.5
[M]+ 948.25299 303.3
[M]- 948.25409 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