PubChemLite - Alopecurone g (C26H30O5)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@H](CC1=C(C=CC2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)OC)O)C(=C)C)C

InChI

InChI=1S/C26H30O5/c1-15(2)6-7-17(16(3)4)12-21-22(28)11-10-19-23(29)14-25(31-26(19)21)20-9-8-18(27)13-24(20)30-5/h6,8-11,13,17,25,27-28H,3,7,12,14H2,1-2,4-5H3/t17-,25+/m1/s1

InChIKey

VRMRECOMNBQHJO-NSYGIPOTSA-N

Compound name

(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-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	209.0
[M-H]-	421.20204	209.1
[M+NH4]+	440.24314	212.7
[M+K]+	461.17248	205.2
[M+H-H2O]+	405.20658	196.0
[M+HCOO]-	467.20752	215.7
[M+CH3COO]-	481.22317	229.6
[M+Na-2H]-	443.18399	199.6
[M]+	422.20877	205.8
[M]-	422.20987	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

204.3

[M+Na]+

445.19854

209.0

[M-H]-

421.20204

209.1

[M+NH4]+

440.24314

212.7

[M+K]+

461.17248

205.2

[M+H-H2O]+

405.20658

196.0

[M+HCOO]-

467.20752

215.7

[M+CH3COO]-

481.22317

229.6

[M+Na-2H]-

443.18399

199.6

[M]+

422.20877

205.8

[M]-

422.20987

205.8

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

Alopecurone g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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