Zly06 (C25H26O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)OCC4CC4

InChI

InChI=1S/C25H26O6/c1-14-9-17(10-15(2)23(14)31-25(3,4)24(27)28)11-21-22(26)19-8-7-18(12-20(19)30-21)29-13-16-5-6-16/h7-12,16H,5-6,13H2,1-4H3,(H,27,28)/b21-11-

InChIKey

HZTRXLXFWDPPJS-NHDPSOOVSA-N

Compound name

2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

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]+	423.180216	195.7
[M+Na]+	445.162158	204.4
[M-H]-	421.165664	206.4
[M+NH4]+	440.206763	202.4
[M+K]+	461.136098	200.3
[M+H-H2O]+	405.170200	189.4
[M+HCOO]-	467.171141	211.8
[M+CH3COO]-	481.186791	228.6
[M+Na-2H]-	443.147606	195.1
[M]+	422.17239142	204.3
[M]-	422.17348858	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.180216

195.7

[M+Na]+

445.162158

204.4

[M-H]-

421.165664

206.4

[M+NH4]+

440.206763

202.4

[M+K]+

461.136098

200.3

[M+H-H2O]+

405.170200

189.4

[M+HCOO]-

467.171141

211.8

[M+CH3COO]-

481.186791

228.6

[M+Na-2H]-

443.147606

195.1

[M]+

422.17239142

204.3

[M]-

422.17348858

204.3

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

Zly06

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe