PubChemLite - 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 (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	242.2
[M+Na]+	677.16882	242.9
[M+NH4]+	672.21342	242.2
[M+K]+	693.14276	248.8
[M-H]-	653.17232	236.0
[M+Na-2H]-	675.15427	262.1
[M]+	654.17905	240.4
[M]-	654.18015	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.18688

242.2

[M+Na]+

677.16882

242.9

[M+NH4]+

672.21342

242.2

[M+K]+

693.14276

248.8

[M-H]-

653.17232

236.0

[M+Na-2H]-

675.15427

262.1

[M]+

654.17905

240.4

[M]-

654.18015

240.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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