PubChemLite - Luteolin-7-rutinoside (C27H30O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3

InChIKey

MGYBYJXAXUBTQF-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

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]+	595.16573	232.6
[M+Na]+	617.14767	233.3
[M+NH4]+	612.19227	232.5
[M+K]+	633.12161	239.1
[M-H]-	593.15117	226.1
[M+Na-2H]-	615.13312	251.5
[M]+	594.15790	230.5
[M]-	594.15900	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

232.6

[M+Na]+

617.14767

233.3

[M+NH4]+

612.19227

232.5

[M+K]+

633.12161

239.1

[M-H]-

593.15117

226.1

[M+Na-2H]-

615.13312

251.5

[M]+

594.15790

230.5

[M]-

594.15900

230.5

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

Luteolin-7-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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