PubChemLite - Edulisin i (C28H26O8)

Structural Information

Molecular Formula

SMILES

CC(=CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C=C/C4=CC=C(C=C4)O)C

InChI

InChI=1S/C28H26O8/c1-16(2)15-23(32)35-26-24-20(12-8-18-9-14-21(30)34-25(18)24)33-27(26)28(3,4)36-22(31)13-7-17-5-10-19(29)11-6-17/h5-15,26-27,29H,1-4H3/b13-7+

InChIKey

JZZJEBOMWXWTEY-NTUHNPAUSA-N

Compound name

[8-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-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]+	491.17006	216.4
[M+Na]+	513.15200	222.0
[M-H]-	489.15550	224.8
[M+NH4]+	508.19660	223.6
[M+K]+	529.12594	221.1
[M+H-H2O]+	473.16004	209.2
[M+HCOO]-	535.16098	228.8
[M+CH3COO]-	549.17663	238.1
[M+Na-2H]-	511.13745	215.9
[M]+	490.16223	223.7
[M]-	490.16333	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.17006

216.4

[M+Na]+

513.15200

222.0

[M-H]-

489.15550

224.8

[M+NH4]+

508.19660

223.6

[M+K]+

529.12594

221.1

[M+H-H2O]+

473.16004

209.2

[M+HCOO]-

535.16098

228.8

[M+CH3COO]-

549.17663

238.1

[M+Na-2H]-

511.13745

215.9

[M]+

490.16223

223.7

[M]-

490.16333

223.7

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

Edulisin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe