PubChemLite - Isochromophilone iii (C19H25ClO4)

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)O)(C)O)Cl

InChI

InChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15-,17+,19+/m0/s1

InChIKey

GJRRBURMULHWIH-WPHCLLNESA-N

Compound name

(7R,8R,8aR)-5-chloro-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]+	353.15141	180.6
[M+Na]+	375.13335	187.9
[M-H]-	351.13685	182.7
[M+NH4]+	370.17795	195.8
[M+K]+	391.10729	183.0
[M+H-H2O]+	335.14139	176.8
[M+HCOO]-	397.14233	188.3
[M+CH3COO]-	411.15798	210.9
[M+Na-2H]-	373.11880	179.4
[M]+	352.14358	182.4
[M]-	352.14468	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.15141

180.6

[M+Na]+

375.13335

187.9

[M-H]-

351.13685

182.7

[M+NH4]+

370.17795

195.8

[M+K]+

391.10729

183.0

[M+H-H2O]+

335.14139

176.8

[M+HCOO]-

397.14233

188.3

[M+CH3COO]-

411.15798

210.9

[M+Na-2H]-

373.11880

179.4

[M]+

352.14358

182.4

[M]-

352.14468

182.4

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

Isochromophilone iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe