PubChemLite - Tetrahydrolicoricidin (C26H36O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CCC(C)C)O)OC2)O

InChI

InChI=1S/C26H36O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h10-11,13,15-17,27-29H,6-9,12,14H2,1-5H3/t17-/m0/s1

InChIKey

DAQZUAUYXLQXSH-KRWDZBQOSA-N

Compound name

4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbutyl)benzene-1,3-diol

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]+	429.26358	209.3
[M+Na]+	451.24552	213.7
[M-H]-	427.24902	213.0
[M+NH4]+	446.29012	217.3
[M+K]+	467.21946	210.5
[M+H-H2O]+	411.25356	201.0
[M+HCOO]-	473.25450	219.5
[M+CH3COO]-	487.27015	230.3
[M+Na-2H]-	449.23097	204.5
[M]+	428.25575	212.3
[M]-	428.25685	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.26358

209.3

[M+Na]+

451.24552

213.7

[M-H]-

427.24902

213.0

[M+NH4]+

446.29012

217.3

[M+K]+

467.21946

210.5

[M+H-H2O]+

411.25356

201.0

[M+HCOO]-

473.25450

219.5

[M+CH3COO]-

487.27015

230.3

[M+Na-2H]-

449.23097

204.5

[M]+

428.25575

212.3

[M]-

428.25685

212.3

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

Tetrahydrolicoricidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe