CID 9809744

2''-o-acetylrutin

Structural Information

Molecular Formula
C29H32O17
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)OC(=O)C)O)O)O)O)O
InChI
InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24+,27+,28+,29-/m0/s1
InChIKey
OTLZRRUHHNDQIU-AMJYKMBKSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

652.16394 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.17122 244.1
[M+Na]+ 675.15316 247.5
[M-H]- 651.15666 240.9
[M+NH4]+ 670.19776 245.7
[M+K]+ 691.12710 242.7
[M+H-H2O]+ 635.16120 237.1
[M+HCOO]- 697.16214 247.4
[M+CH3COO]- 711.17779 251.3
[M+Na-2H]- 673.13861 267.9
[M]+ 652.16339 254.7
[M]- 652.16449 254.7
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.