PubChemLite - Isochromophilone ia (C23H25ClO5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C)Cl

InChI

InChI=1S/C23H25ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12,18-19H,6H2,1-5H3/b8-7+,13-9+/t12-,18-,19-,23+/m0/s1

InChIKey

BFKHRJFETIBYAU-WJKJBVSTSA-N

Compound name

(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

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]+	417.14632	197.3
[M+Na]+	439.12826	205.9
[M-H]-	415.13176	203.6
[M+NH4]+	434.17286	212.4
[M+K]+	455.10220	201.9
[M+H-H2O]+	399.13630	193.6
[M+HCOO]-	461.13724	205.5
[M+CH3COO]-	475.15289	228.3
[M+Na-2H]-	437.11371	194.4
[M]+	416.13849	204.0
[M]-	416.13959	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.14632

197.3

[M+Na]+

439.12826

205.9

[M-H]-

415.13176

203.6

[M+NH4]+

434.17286

212.4

[M+K]+

455.10220

201.9

[M+H-H2O]+

399.13630

193.6

[M+HCOO]-

461.13724

205.5

[M+CH3COO]-

475.15289

228.3

[M+Na-2H]-

437.11371

194.4

[M]+

416.13849

204.0

[M]-

416.13959

204.0

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

Isochromophilone ia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe