PubChemLite - Dechloroisochromophilone iii (C19H26O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16-,18+,19-/m0/s1

InChIKey

CDNUINONZTWWCE-HESROLHBSA-N

Compound name

(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

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]+	319.19038	176.2
[M+Na]+	341.17232	181.9
[M-H]-	317.17582	177.9
[M+NH4]+	336.21692	191.5
[M+K]+	357.14626	178.6
[M+H-H2O]+	301.18036	171.1
[M+HCOO]-	363.18130	188.3
[M+CH3COO]-	377.19695	205.9
[M+Na-2H]-	339.15777	175.8
[M]+	318.18255	175.4
[M]-	318.18365	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.19038

176.2

[M+Na]+

341.17232

181.9

[M-H]-

317.17582

177.9

[M+NH4]+

336.21692

191.5

[M+K]+

357.14626

178.6

[M+H-H2O]+

301.18036

171.1

[M+HCOO]-

363.18130

188.3

[M+CH3COO]-

377.19695

205.9

[M+Na-2H]-

339.15777

175.8

[M]+

318.18255

175.4

[M]-

318.18365

175.4

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

Dechloroisochromophilone iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe