PubChemLite - 3-trans-caffeoyltormentic acid (C39H54O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+

InChIKey

MFPIVTNHMCQSEM-UKTHLTGXSA-N

Compound name

10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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	244.1
[M+Na]+	673.37112	249.1
[M+NH4]+	668.41572	255.2
[M+K]+	689.34506	234.7
[M-H]-	649.37462	244.4
[M+Na-2H]-	671.35657	246.9
[M]+	650.38135	245.4
[M]-	650.38245	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.38918

244.1

[M+Na]+

673.37112

249.1

[M+NH4]+

668.41572

255.2

[M+K]+

689.34506

234.7

[M-H]-

649.37462

244.4

[M+Na-2H]-

671.35657

246.9

[M]+

650.38135

245.4

[M]-

650.38245

245.4

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

3-trans-caffeoyltormentic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe