PubChemLite - (r)-6'-o-(4-geranyloxy-2-hydroxycinnamoyl)-marmin (C38H46O8)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/COC1=CC(=C(C=C1)/C=C/C(=O)OC(CC/C(=C/COC2=CC3=C(C=C2)C=CC(=O)O3)/C)C(C)(C)O)O)/C)C

InChI

InChI=1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+

InChIKey

GHUBHRMKAZWBIH-IPXVTYHMSA-N

Compound name

[(E)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxyphenyl]prop-2-enoate

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]+	631.32658	258.5
[M+Na]+	653.30852	257.7
[M-H]-	629.31202	261.3
[M+NH4]+	648.35312	257.2
[M+K]+	669.28246	254.4
[M+H-H2O]+	613.31656	248.2
[M+HCOO]-	675.31750	266.1
[M+CH3COO]-	689.33315	264.7
[M+Na-2H]-	651.29397	251.0
[M]+	630.31875	265.9
[M]-	630.31985	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.32658

258.5

[M+Na]+

653.30852

257.7

[M-H]-

629.31202

261.3

[M+NH4]+

648.35312

257.2

[M+K]+

669.28246

254.4

[M+H-H2O]+

613.31656

248.2

[M+HCOO]-

675.31750

266.1

[M+CH3COO]-

689.33315

264.7

[M+Na-2H]-

651.29397

251.0

[M]+

630.31875

265.9

[M]-

630.31985

265.9

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

(r)-6'-o-(4-geranyloxy-2-hydroxycinnamoyl)-marmin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe