PubChemLite - 23-trans-p-coumaroyloxytormentic acid (C39H54O8)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)C)C)C2C1(C)O)C)C(=O)O

InChI

InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+

InChIKey

SWEBUECVVVXRRV-NTEUORMPSA-N

Compound name

1,10,11-trihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	651.38918	245.3
[M+Na]+	673.37112	249.9
[M+NH4]+	668.41572	256.4
[M+K]+	689.34506	235.3
[M-H]-	649.37462	245.6
[M+Na-2H]-	671.35657	248.1
[M]+	650.38135	246.5
[M]-	650.38245	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.38918

245.3

[M+Na]+

673.37112

249.9

[M+NH4]+

668.41572

256.4

[M+K]+

689.34506

235.3

[M-H]-

649.37462

245.6

[M+Na-2H]-

671.35657

248.1

[M]+

650.38135

246.5

[M]-

650.38245

246.5

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

23-trans-p-coumaroyloxytormentic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe