PubChemLite - 55533-52-3 (C23H30O11)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C23H30O11/c1-10(5-7-15(25)26)4-6-12-20(31-3)11(2)13-9-32-22(30)16(13)21(12)34-23-19(29)18(28)17(27)14(8-24)33-23/h4,14,17-19,23-24,27-29H,5-9H2,1-3H3,(H,25,26)/b10-4+/t14-,17-,18+,19-,23+/m1/s1

InChIKey

PXWZKGRCFSHAMN-OVUIAQIESA-N

Compound name

(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

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]+	483.18608	209.9
[M+Na]+	505.16802	213.4
[M-H]-	481.17152	211.9
[M+NH4]+	500.21262	214.3
[M+K]+	521.14196	213.7
[M+H-H2O]+	465.17606	204.0
[M+HCOO]-	527.17700	216.4
[M+CH3COO]-	541.19265	234.2
[M+Na-2H]-	503.15347	203.5
[M]+	482.17825	214.5
[M]-	482.17935	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18608

209.9

[M+Na]+

505.16802

213.4

[M-H]-

481.17152

211.9

[M+NH4]+

500.21262

214.3

[M+K]+

521.14196

213.7

[M+H-H2O]+

465.17606

204.0

[M+HCOO]-

527.17700

216.4

[M+CH3COO]-

541.19265

234.2

[M+Na-2H]-

503.15347

203.5

[M]+

482.17825

214.5

[M]-

482.17935

214.5

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

55533-52-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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