PubChemLite - 1,5-diferuloylquinic acid (C27H28O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O

InChI

InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1

InChIKey

YSOVEZGZSWEECD-HPMQQOSDSA-N

Compound name

(1R,3R,4S,5R)-3,4-dihydroxy-1,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic 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]+	545.16538	219.5
[M+Na]+	567.14732	221.4
[M-H]-	543.15082	221.8
[M+NH4]+	562.19192	221.9
[M+K]+	583.12126	221.0
[M+H-H2O]+	527.15536	210.9
[M+HCOO]-	589.15630	228.4
[M+CH3COO]-	603.17195	239.8
[M+Na-2H]-	565.13277	214.1
[M]+	544.15755	222.1
[M]-	544.15865	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.16538

219.5

[M+Na]+

567.14732

221.4

[M-H]-

543.15082

221.8

[M+NH4]+

562.19192

221.9

[M+K]+

583.12126

221.0

[M+H-H2O]+

527.15536

210.9

[M+HCOO]-

589.15630

228.4

[M+CH3COO]-

603.17195

239.8

[M+Na-2H]-

565.13277

214.1

[M]+

544.15755

222.1

[M]-

544.15865

222.1

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

1,5-diferuloylquinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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