PubChemLite - Garciosaphenone a (C33H42O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)O)C/C=C(\C)/CCC=C(C)C)C(=O)C2=C(C=C(C=C2O)O)O)/C)C

InChI

InChI=1S/C33H42O6/c1-20(2)9-7-11-22(5)13-15-25-27(35)19-28(36)26(16-14-23(6)12-8-10-21(3)4)31(25)33(39)32-29(37)17-24(34)18-30(32)38/h9-10,13-14,17-19,34-38H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+

InChIKey

MGVGIZSDTSABCT-MSKUYSOUSA-N

Compound name

[2,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]-(2,4,6-trihydroxyphenyl)methanone

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]+	535.30544	233.7
[M+Na]+	557.28738	235.4
[M-H]-	533.29088	232.6
[M+NH4]+	552.33198	236.1
[M+K]+	573.26132	228.7
[M+H-H2O]+	517.29542	225.9
[M+HCOO]-	579.29636	241.0
[M+CH3COO]-	593.31201	246.9
[M+Na-2H]-	555.27283	219.7
[M]+	534.29761	234.8
[M]-	534.29871	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.30544

233.7

[M+Na]+

557.28738

235.4

[M-H]-

533.29088

232.6

[M+NH4]+

552.33198

236.1

[M+K]+

573.26132

228.7

[M+H-H2O]+

517.29542

225.9

[M+HCOO]-

579.29636

241.0

[M+CH3COO]-

593.31201

246.9

[M+Na-2H]-

555.27283

219.7

[M]+

534.29761

234.8

[M]-

534.29871

234.8

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

Garciosaphenone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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