PubChemLite - Isochromophilone iv (C21H27ClO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20+,21-/m0/s1

InChIKey

MMOJJYPBNVVCGY-CTQGMABPSA-N

Compound name

[(7R,8R,8aR)-5-chloro-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]+	395.16198	189.2
[M+Na]+	417.14392	196.0
[M-H]-	393.14742	192.4
[M+NH4]+	412.18852	203.1
[M+K]+	433.11786	192.2
[M+H-H2O]+	377.15196	185.0
[M+HCOO]-	439.15290	197.2
[M+CH3COO]-	453.16855	220.9
[M+Na-2H]-	415.12937	186.6
[M]+	394.15415	193.7
[M]-	394.15525	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.16198

189.2

[M+Na]+

417.14392

196.0

[M-H]-

393.14742

192.4

[M+NH4]+

412.18852

203.1

[M+K]+

433.11786

192.2

[M+H-H2O]+

377.15196

185.0

[M+HCOO]-

439.15290

197.2

[M+CH3COO]-

453.16855

220.9

[M+Na-2H]-

415.12937

186.6

[M]+

394.15415

193.7

[M]-

394.15525

193.7

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

Isochromophilone iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe