PubChemLite - Limocitrin-3-o-rutinoside (C29H34O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4OC)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

InChI

InChI=1S/C29H34O17/c1-9-17(33)20(36)22(38)28(43-9)42-8-15-18(34)21(37)23(39)29(44-15)46-27-19(35)16-12(31)7-13(32)25(41-3)26(16)45-24(27)10-4-5-11(30)14(6-10)40-2/h4-7,9,15,17-18,20-23,28-34,36-39H,8H2,1-3H3

InChIKey

SCMBTGLLYCNHPV-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[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]+	655.18688	244.6
[M+Na]+	677.16882	248.7
[M-H]-	653.17232	240.8
[M+NH4]+	672.21342	246.2
[M+K]+	693.14276	243.6
[M+H-H2O]+	637.17686	238.5
[M+HCOO]-	699.17780	247.9
[M+CH3COO]-	713.19345	251.8
[M+Na-2H]-	675.15427	268.4
[M]+	654.17905	253.8
[M]-	654.18015	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.18688

244.6

[M+Na]+

677.16882

248.7

[M-H]-

653.17232

240.8

[M+NH4]+

672.21342

246.2

[M+K]+

693.14276

243.6

[M+H-H2O]+

637.17686

238.5

[M+HCOO]-

699.17780

247.9

[M+CH3COO]-

713.19345

251.8

[M+Na-2H]-

675.15427

268.4

[M]+

654.17905

253.8

[M]-

654.18015

253.8

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

Limocitrin-3-o-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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