PubChemLite - Hibicuwanin a (C28H27NO7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC2=C(C=C(C=C2)/C=C/C(=O)NCCC3=CC=C(C=C3)O)OC)O

InChI

InChI=1S/C28H27NO7/c1-34-25-17-20(5-11-23(25)31)8-14-28(33)36-24-12-6-21(18-26(24)35-2)7-13-27(32)29-16-15-19-3-9-22(30)10-4-19/h3-14,17-18,30-31H,15-16H2,1-2H3,(H,29,32)/b13-7+,14-8+

InChIKey

XTBGPZOHAWGAEB-FNCQTZNRSA-N

Compound name

[4-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(4-hydroxy-3-methoxyphenyl)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]+	490.18602	218.5
[M+Na]+	512.16796	222.1
[M-H]-	488.17146	225.0
[M+NH4]+	507.21256	223.2
[M+K]+	528.14190	217.5
[M+H-H2O]+	472.17600	207.4
[M+HCOO]-	534.17694	237.0
[M+CH3COO]-	548.19259	237.5
[M+Na-2H]-	510.15341	215.8
[M]+	489.17819	222.6
[M]-	489.17929	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18602

218.5

[M+Na]+

512.16796

222.1

[M-H]-

488.17146

225.0

[M+NH4]+

507.21256

223.2

[M+K]+

528.14190

217.5

[M+H-H2O]+

472.17600

207.4

[M+HCOO]-

534.17694

237.0

[M+CH3COO]-

548.19259

237.5

[M+Na-2H]-

510.15341

215.8

[M]+

489.17819

222.6

[M]-

489.17929

222.6

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

Hibicuwanin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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