PubChemLite - Kaempferol 3-(2''-rhamnosylrutinoside) (C33H40O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)C)O)O)O)O)O

InChI

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

InChIKey

WQRYALSJYYLFRY-UHFFFAOYSA-N

Compound name

3-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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]+	741.22368	257.3
[M+Na]+	763.20562	257.5
[M+NH4]+	758.25022	257.4
[M+K]+	779.17956	264.7
[M-H]-	739.20912	251.4
[M+Na-2H]-	761.19107	278.9
[M]+	740.21585	255.7
[M]-	740.21695	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.22368

257.3

[M+Na]+

763.20562

257.5

[M+NH4]+

758.25022

257.4

[M+K]+

779.17956

264.7

[M-H]-

739.20912

251.4

[M+Na-2H]-

761.19107

278.9

[M]+

740.21585

255.7

[M]-

740.21695

255.7

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

Kaempferol 3-(2''-rhamnosylrutinoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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