PubChemLite - 256513-67-4 (C26H22O10)

Structural Information

Molecular Formula

SMILES

C=CC(=O)OC1=CC=C(C=C1)C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)C4=CC=C(C=C4)OC(=O)C=C

InChI

InChI=1S/C26H22O10/c1-3-21(27)33-17-9-5-15(6-10-17)25(29)35-19-13-31-24-20(14-32-23(19)24)36-26(30)16-7-11-18(12-8-16)34-22(28)4-2/h3-12,19-20,23-24H,1-2,13-14H2/t19-,20+,23-,24-/m1/s1

InChIKey

AMMHWOTZCWPBBR-WNXIRNOKSA-N

Compound name

[(3S,3aR,6R,6aR)-6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-prop-2-enoyloxybenzoate

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]+	495.12858	211.1
[M+Na]+	517.11052	214.0
[M-H]-	493.11402	222.6
[M+NH4]+	512.15512	218.5
[M+K]+	533.08446	215.4
[M+H-H2O]+	477.11856	204.7
[M+HCOO]-	539.11950	226.5
[M+CH3COO]-	553.13515	236.2
[M+Na-2H]-	515.09597	206.1
[M]+	494.12075	217.9
[M]-	494.12185	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.12858

211.1

[M+Na]+

517.11052

214.0

[M-H]-

493.11402

222.6

[M+NH4]+

512.15512

218.5

[M+K]+

533.08446

215.4

[M+H-H2O]+

477.11856

204.7

[M+HCOO]-

539.11950

226.5

[M+CH3COO]-

553.13515

236.2

[M+Na-2H]-

515.09597

206.1

[M]+

494.12075

217.9

[M]-

494.12185

217.9

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

256513-67-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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