PubChemLite - Aspergillusether i (C20H19Cl3O6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C1=C(C(=C(C(=C1Cl)OC)C)O)OC2=C(C(=C(C(=C2C(=O)O)C)Cl)O)Cl

InChI

InChI=1S/C20H19Cl3O6/c1-6-7(2)10-13(22)17(28-5)9(4)15(24)19(10)29-18-11(20(26)27)8(3)12(21)16(25)14(18)23/h6,24-25H,1-5H3,(H,26,27)/b7-6+

InChIKey

FUFHUSNKLGKGNP-VOTSOKGWSA-N

Compound name

2-[2-[(E)-but-2-en-2-yl]-3-chloro-6-hydroxy-4-methoxy-5-methylphenoxy]-3,5-dichloro-4-hydroxy-6-methylbenzoic 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]+	461.03200	189.9
[M+Na]+	483.01394	201.6
[M-H]-	459.01744	193.4
[M+NH4]+	478.05854	200.1
[M+K]+	498.98788	195.8
[M+H-H2O]+	443.02198	187.0
[M+HCOO]-	505.02292	193.2
[M+CH3COO]-	519.03857	229.7
[M+Na-2H]-	480.99939	183.9
[M]+	460.02417	199.7
[M]-	460.02527	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.03200

189.9

[M+Na]+

483.01394

201.6

[M-H]-

459.01744

193.4

[M+NH4]+

478.05854

200.1

[M+K]+

498.98788

195.8

[M+H-H2O]+

443.02198

187.0

[M+HCOO]-

505.02292

193.2

[M+CH3COO]-

519.03857

229.7

[M+Na-2H]-

480.99939

183.9

[M]+

460.02417

199.7

[M]-

460.02527

199.7

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

Aspergillusether i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe