PubChemLite - 87075-18-1 (C23H26O11)

Structural Information

Molecular Formula

SMILES

CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O

InChI

InChI=1S/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3

InChIKey

KHUVRRVIZOSFTI-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	479.15480	207.3
[M+Na]+	501.13674	210.1
[M-H]-	477.14024	209.8
[M+NH4]+	496.18134	209.0
[M+K]+	517.11068	210.1
[M+H-H2O]+	461.14478	198.1
[M+HCOO]-	523.14572	215.5
[M+CH3COO]-	537.16137	229.3
[M+Na-2H]-	499.12219	202.1
[M]+	478.14697	208.9
[M]-	478.14807	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.15480

207.3

[M+Na]+

501.13674

210.1

[M-H]-

477.14024

209.8

[M+NH4]+

496.18134

209.0

[M+K]+

517.11068

210.1

[M+H-H2O]+

461.14478

198.1

[M+HCOO]-

523.14572

215.5

[M+CH3COO]-

537.16137

229.3

[M+Na-2H]-

499.12219

202.1

[M]+

478.14697

208.9

[M]-

478.14807

208.9

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

87075-18-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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