PubChemLite - Gemichalcone b (C29H26O7)

Structural Information

Molecular Formula

SMILES

C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O

InChI

InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2-

InChIKey

YKTQNXNBVRMYNF-VFZUQKNSSA-N

Compound name

[(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	487.17513	217.6
[M+Na]+	509.15707	220.8
[M-H]-	485.16057	221.4
[M+NH4]+	504.20167	221.3
[M+K]+	525.13101	214.5
[M+H-H2O]+	469.16511	207.7
[M+HCOO]-	531.16605	231.0
[M+CH3COO]-	545.18170	231.4
[M+Na-2H]-	507.14252	211.9
[M]+	486.16730	217.9
[M]-	486.16840	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.17513

217.6

[M+Na]+

509.15707

220.8

[M-H]-

485.16057

221.4

[M+NH4]+

504.20167

221.3

[M+K]+

525.13101

214.5

[M+H-H2O]+

469.16511

207.7

[M+HCOO]-

531.16605

231.0

[M+CH3COO]-

545.18170

231.4

[M+Na-2H]-

507.14252

211.9

[M]+

486.16730

217.9

[M]-

486.16840

217.9

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

Gemichalcone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe