CID 23955865

Quercetin 3-(2r-apiosylrutinoside)

Structural Information

Molecular Formula
C32H38O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O
InChI
InChI=1S/C32H38O20/c1-10-19(38)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(48-10)46-7-17-20(39)22(41)24(43)29(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17+,19-,20+,22-,23+,24+,27+,28-,29-,30+,31-,32+/m0/s1
InChIKey
KZJQLAODESHSCC-LCGCZILPSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.1956 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.20288 255.9
[M+Na]+ 765.18482 259.6
[M-H]- 741.18832 253.6
[M+NH4]+ 760.22942 257.9
[M+K]+ 781.15876 259.9
[M+H-H2O]+ 725.19286 252.0
[M+HCOO]- 787.19380 259.3
[M+CH3COO]- 801.20945 262.8
[M+Na-2H]- 763.17027 278.0
[M]+ 742.19505 263.6
[M]- 742.19615 263.6
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

No patent data available for this compound.