CID 11970135

Acetate of luteolin-7-o-.beta.-d-glucopyranoside

Structural Information

Molecular Formula
C35H34O18
SMILES
CC(=O)OCC1[C@H]([C@H](C([C@@H](O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C=C(O3)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3/t30?,32-,33-,34?,35-/m1/s1
InChIKey
JDAPIOVVXOAJOM-AHLRJCRYSA-N
Compound name
[(3R,4R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.1745 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.18178 260.5
[M+Na]+ 765.16372 262.3
[M-H]- 741.16722 263.8
[M+NH4]+ 760.20832 262.8
[M+K]+ 781.13766 249.5
[M+H-H2O]+ 725.17176 248.0
[M+HCOO]- 787.17270 264.3
[M+CH3COO]- 801.18835 289.8
[M+Na-2H]- 763.14917 284.2
[M]+ 742.17395 281.0
[M]- 742.17505 281.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.