PubChemLite - Macrocarpal e (C28H40O6)

Structural Information

Molecular Formula

SMILES

CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)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/h12-18,21,31-34H,7-11H2,1-6H3

InChIKey

XJNGQIYBMXBCRU-UHFFFAOYSA-N

Compound name

2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-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]+	473.28978	214.6
[M+Na]+	495.27172	222.7
[M+NH4]+	490.31632	219.4
[M+K]+	511.24566	217.4
[M-H]-	471.27522	214.4
[M+Na-2H]-	493.25717	215.0
[M]+	472.28195	215.5
[M]-	472.28305	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.28978

214.6

[M+Na]+

495.27172

222.7

[M+NH4]+

490.31632

219.4

[M+K]+

511.24566

217.4

[M-H]-

471.27522

214.4

[M+Na-2H]-

493.25717

215.0

[M]+

472.28195

215.5

[M]-

472.28305

215.5

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

Macrocarpal e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe