PubChemLite - Macrocarpal i (C28H42O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3

InChIKey

PXQFFMATXFLUPK-UHFFFAOYSA-N

Compound name

2,4,6-trihydroxy-5-[1-[4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-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]+	491.30034	216.6
[M+Na]+	513.28228	219.6
[M-H]-	489.28578	216.0
[M+NH4]+	508.32688	225.9
[M+K]+	529.25622	216.8
[M+H-H2O]+	473.29032	212.3
[M+HCOO]-	535.29126	218.6
[M+CH3COO]-	549.30691	237.8
[M+Na-2H]-	511.26773	211.9
[M]+	490.29251	214.7
[M]-	490.29361	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.30034

216.6

[M+Na]+

513.28228

219.6

[M-H]-

489.28578

216.0

[M+NH4]+

508.32688

225.9

[M+K]+

529.25622

216.8

[M+H-H2O]+

473.29032

212.3

[M+HCOO]-

535.29126

218.6

[M+CH3COO]-

549.30691

237.8

[M+Na-2H]-

511.26773

211.9

[M]+

490.29251

214.7

[M]-

490.29361

214.7

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

Macrocarpal i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe