Macrocarpal k (C28H40O6)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1CCC(=C)C2C1(CCC(C2)C(C)(C)O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O

InChI

InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3

InChIKey

OOAOETHJYYAVCC-UHFFFAOYSA-N

Compound name

2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde

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]+	473.289776	213.6
[M+Na]+	495.271718	216.5
[M-H]-	471.275224	214.3
[M+NH4]+	490.316323	222.3
[M+K]+	511.245658	212.3
[M+H-H2O]+	455.279760	208.3
[M+HCOO]-	517.280701	217.3
[M+CH3COO]-	531.296351	237.1
[M+Na-2H]-	493.257166	207.3
[M]+	472.28195142	210.6
[M]-	472.28304858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.289776

213.6

[M+Na]+

495.271718

216.5

[M-H]-

471.275224

214.3

[M+NH4]+

490.316323

222.3

[M+K]+

511.245658

212.3

[M+H-H2O]+

455.279760

208.3

[M+HCOO]-

517.280701

217.3

[M+CH3COO]-

531.296351

237.1

[M+Na-2H]-

493.257166

207.3

[M]+

472.28195142

210.6

[M]-

472.28304858

210.6

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

Macrocarpal k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe