PubChemLite - Ys06 (C23H24O8)

Structural Information

Molecular Formula

SMILES

CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=O)O)C

InChI

InChI=1S/C23H24O8/c1-11(2)3-4-12(23(29)30)7-15-17(26)9-18(27)21-19(28)10-20(31-22(15)21)14-6-5-13(24)8-16(14)25/h3,5-6,8-9,12,20,24-27H,4,7,10H2,1-2H3,(H,29,30)/t12?,20-/m0/s1

InChIKey

WPDFVYHTXZIXSY-UDRWWJRQSA-N

Compound name

2-[[(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-8-yl]methyl]-5-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]+	429.15441	199.4
[M+Na]+	451.13635	204.0
[M-H]-	427.13985	201.0
[M+NH4]+	446.18095	205.3
[M+K]+	467.11029	201.5
[M+H-H2O]+	411.14439	191.9
[M+HCOO]-	473.14533	207.7
[M+CH3COO]-	487.16098	223.7
[M+Na-2H]-	449.12180	195.0
[M]+	428.14658	199.5
[M]-	428.14768	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.15441

199.4

[M+Na]+

451.13635

204.0

[M-H]-

427.13985

201.0

[M+NH4]+

446.18095

205.3

[M+K]+

467.11029

201.5

[M+H-H2O]+

411.14439

191.9

[M+HCOO]-

473.14533

207.7

[M+CH3COO]-

487.16098

223.7

[M+Na-2H]-

449.12180

195.0

[M]+

428.14658

199.5

[M]-

428.14768

199.5

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

Ys06

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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