PubChemLite - Chembl31607 (C24H24O8)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@H](CC1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O

InChI

InChI=1S/C24H24O8/c25-17-9-5-15(13-19(17)27)7-11-23(29)31-21-3-1-2-4-22(21)32-24(30)12-8-16-6-10-18(26)20(28)14-16/h5-14,21-22,25-28H,1-4H2/b11-7+,12-8+/t21-,22-/m0/s1

InChIKey

ABRIKWKVYABQBU-IATRBJTHSA-N

Compound name

[(1S,2S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-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]+	441.15441	201.7
[M+Na]+	463.13635	204.2
[M-H]-	439.13985	205.2
[M+NH4]+	458.18095	207.3
[M+K]+	479.11029	199.9
[M+H-H2O]+	423.14439	192.6
[M+HCOO]-	485.14533	213.7
[M+CH3COO]-	499.16098	220.1
[M+Na-2H]-	461.12180	197.3
[M]+	440.14658	199.1
[M]-	440.14768	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15441

201.7

[M+Na]+

463.13635

204.2

[M-H]-

439.13985

205.2

[M+NH4]+

458.18095

207.3

[M+K]+

479.11029

199.9

[M+H-H2O]+

423.14439

192.6

[M+HCOO]-

485.14533

213.7

[M+CH3COO]-

499.16098

220.1

[M+Na-2H]-

461.12180

197.3

[M]+

440.14658

199.1

[M]-

440.14768

199.1

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

Chembl31607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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