PubChemLite - 6''-acetylhyperin 7-rhamnoside (C29H32O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O

InChI

InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3

InChIKey

QBFLREGYLMFMCL-UHFFFAOYSA-N

Compound name

[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	653.17122	241.0
[M+Na]+	675.15316	241.9
[M+NH4]+	670.19776	241.3
[M+K]+	691.12710	247.7
[M-H]-	651.15666	235.1
[M+Na-2H]-	673.13861	261.7
[M]+	652.16339	239.5
[M]-	652.16449	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.17122

241.0

[M+Na]+

675.15316

241.9

[M+NH4]+

670.19776

241.3

[M+K]+

691.12710

247.7

[M-H]-

651.15666

235.1

[M+Na-2H]-

673.13861

261.7

[M]+

652.16339

239.5

[M]-

652.16449

239.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6''-acetylhyperin 7-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe