8-acetyldechloroisochromophilone iii (C21H28O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)C)(C)O

InChI

InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18-,20+,21-/m0/s1

InChIKey

AYCHHMYWQIVWMV-NPHCTNCVSA-N

Compound name

[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-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]+	361.200936	185.3
[M+Na]+	383.182878	190.4
[M-H]-	359.186384	188.0
[M+NH4]+	378.227483	199.3
[M+K]+	399.156818	188.2
[M+H-H2O]+	343.190920	179.7
[M+HCOO]-	405.191861	197.6
[M+CH3COO]-	419.207511	216.0
[M+Na-2H]-	381.168326	183.5
[M]+	360.19311142	187.1
[M]-	360.19420858	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.200936

185.3

[M+Na]+

383.182878

190.4

[M-H]-

359.186384

188.0

[M+NH4]+

378.227483

199.3

[M+K]+

399.156818

188.2

[M+H-H2O]+

343.190920

179.7

[M+HCOO]-

405.191861

197.6

[M+CH3COO]-

419.207511

216.0

[M+Na-2H]-

381.168326

183.5

[M]+

360.19311142

187.1

[M]-

360.19420858

187.1

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

8-acetyldechloroisochromophilone iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe