Macrocarpal d (C28H40O6)

Structural Information

Molecular Formula

SMILES

CC1CCC(C=C2C1CCC2(C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O

InChI

InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3

InChIKey

VUKIJLQDSQXHDI-UHFFFAOYSA-N

Compound name

2,4,6-trihydroxy-5-[1-[7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-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	212.2
[M+Na]+	495.27172	215.0
[M-H]-	471.27522	215.6
[M+NH4]+	490.31632	222.4
[M+K]+	511.24566	215.9
[M+H-H2O]+	455.27976	208.7
[M+HCOO]-	517.28070	219.5
[M+CH3COO]-	531.29635	234.6
[M+Na-2H]-	493.25717	205.6
[M]+	472.28195	210.2
[M]-	472.28305	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.28978

212.2

[M+Na]+

495.27172

215.0

[M-H]-

471.27522

215.6

[M+NH4]+

490.31632

222.4

[M+K]+

511.24566

215.9

[M+H-H2O]+

455.27976

208.7

[M+HCOO]-

517.28070

219.5

[M+CH3COO]-

531.29635

234.6

[M+Na-2H]-

493.25717

205.6

[M]+

472.28195

210.2

[M]-

472.28305

210.2

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

Macrocarpal d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe