PubChemLite - Isochromophilone vi (C23H28ClNO5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC(=O)C)Cl

InChI

InChI=1S/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11+/t14-,23+/m0/s1

InChIKey

ZQLIAKJHIRHCFA-XIIQHIPDSA-N

Compound name

[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate

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]+	434.17288	197.1
[M+Na]+	456.15482	204.9
[M-H]-	432.15832	198.5
[M+NH4]+	451.19942	209.5
[M+K]+	472.12876	199.2
[M+H-H2O]+	416.16286	191.9
[M+HCOO]-	478.16380	205.7
[M+CH3COO]-	492.17945	229.3
[M+Na-2H]-	454.14027	193.3
[M]+	433.16505	203.3
[M]-	433.16615	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17288

197.1

[M+Na]+

456.15482

204.9

[M-H]-

432.15832

198.5

[M+NH4]+

451.19942

209.5

[M+K]+

472.12876

199.2

[M+H-H2O]+

416.16286

191.9

[M+HCOO]-

478.16380

205.7

[M+CH3COO]-

492.17945

229.3

[M+Na-2H]-

454.14027

193.3

[M]+

433.16505

203.3

[M]-

433.16615

203.3

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

Isochromophilone vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe