PubChemLite - Americanin b (C27H24O9)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O

InChI

InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+

InChIKey

VDIFGESBHJLSFS-OWOJBTEDSA-N

Compound name

(E)-3-[3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal

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]+	493.14931	218.9
[M+Na]+	515.13125	232.9
[M+NH4]+	510.17585	223.0
[M+K]+	531.10519	227.8
[M-H]-	491.13475	227.9
[M+Na-2H]-	513.11670	219.6
[M]+	492.14148	223.4
[M]-	492.14258	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.14931

218.9

[M+Na]+

515.13125

232.9

[M+NH4]+

510.17585

223.0

[M+K]+

531.10519

227.8

[M-H]-

491.13475

227.9

[M+Na-2H]-

513.11670

219.6

[M]+

492.14148

223.4

[M]-

492.14258

223.4

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

Americanin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe