PubChemLite - Xanthoangelol g (C26H30O5)

Structural Information

Molecular Formula

SMILES

CC(=C)C(CC/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)/C)O

InChI

InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+

InChIKey

NYGYGFOLOACYGB-NKUGMWFWSA-N

Compound name

(E)-1-[2-hydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

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]+	423.21660	204.3
[M+Na]+	445.19854	207.4
[M-H]-	421.20204	206.0
[M+NH4]+	440.24314	212.0
[M+K]+	461.17248	201.8
[M+H-H2O]+	405.20658	196.2
[M+HCOO]-	467.20752	217.7
[M+CH3COO]-	481.22317	225.1
[M+Na-2H]-	443.18399	197.3
[M]+	422.20877	205.3
[M]-	422.20987	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

204.3

[M+Na]+

445.19854

207.4

[M-H]-

421.20204

206.0

[M+NH4]+

440.24314

212.0

[M+K]+

461.17248

201.8

[M+H-H2O]+

405.20658

196.2

[M+HCOO]-

467.20752

217.7

[M+CH3COO]-

481.22317

225.1

[M+Na-2H]-

443.18399

197.3

[M]+

422.20877

205.3

[M]-

422.20987

205.3

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

Xanthoangelol g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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