PubChemLite - Parthenocissin a (C28H22O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C\2/[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O

InChI

InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1

InChIKey

BIQMSWPBPAKGSE-RVMRZQENSA-N

Compound name

(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

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]+	455.14891	208.1
[M+Na]+	477.13085	215.4
[M-H]-	453.13435	215.6
[M+NH4]+	472.17545	215.5
[M+K]+	493.10479	207.9
[M+H-H2O]+	437.13889	199.7
[M+HCOO]-	499.13983	220.9
[M+CH3COO]-	513.15548	215.4
[M+Na-2H]-	475.11630	204.6
[M]+	454.14108	205.7
[M]-	454.14218	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.14891

208.1

[M+Na]+

477.13085

215.4

[M-H]-

453.13435

215.6

[M+NH4]+

472.17545

215.5

[M+K]+

493.10479

207.9

[M+H-H2O]+

437.13889

199.7

[M+HCOO]-

499.13983

220.9

[M+CH3COO]-

513.15548

215.4

[M+Na-2H]-

475.11630

204.6

[M]+

454.14108

205.7

[M]-

454.14218

205.7

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

Parthenocissin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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