PubChemLite - Methyl 3-[(z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate (C27H28O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C\C(=O)OC2C(CC(CC2OC(=O)/C=C\C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O)O

InChI

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

InChIKey

RTLCSWCXZWROFK-OZDSWYPASA-N

Compound name

methyl 3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

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	219.8
[M+Na]+	567.14732	221.8
[M-H]-	543.15082	222.2
[M+NH4]+	562.19192	222.4
[M+K]+	583.12126	221.5
[M+H-H2O]+	527.15536	211.3
[M+HCOO]-	589.15630	228.8
[M+CH3COO]-	603.17195	239.2
[M+Na-2H]-	565.13277	214.5
[M]+	544.15755	222.4
[M]-	544.15865	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.16538

219.8

[M+Na]+

567.14732

221.8

[M-H]-

543.15082

222.2

[M+NH4]+

562.19192

222.4

[M+K]+

583.12126

221.5

[M+H-H2O]+

527.15536

211.3

[M+HCOO]-

589.15630

228.8

[M+CH3COO]-

603.17195

239.2

[M+Na-2H]-

565.13277

214.5

[M]+

544.15755

222.4

[M]-

544.15865

222.4

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

Methyl 3-[(z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe