PubChemLite - Penicilazaphilone b (C19H28O6)

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)O)O

InChI

InChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6+/t11-,14-,16?,17+,18?,19-/m0/s1

InChIKey

ZMOXNUGOJSHBRR-FSXCLDGXSA-N

Compound name

(7R,8R,8aR)-3-[(E,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-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]+	353.19588	183.1
[M+Na]+	375.17782	187.4
[M-H]-	351.18132	182.1
[M+NH4]+	370.22242	195.4
[M+K]+	391.15176	185.4
[M+H-H2O]+	335.18586	178.9
[M+HCOO]-	397.18680	190.7
[M+CH3COO]-	411.20245	208.0
[M+Na-2H]-	373.16327	183.6
[M]+	352.18805	182.1
[M]-	352.18915	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.19588

183.1

[M+Na]+

375.17782

187.4

[M-H]-

351.18132

182.1

[M+NH4]+

370.22242

195.4

[M+K]+

391.15176

185.4

[M+H-H2O]+

335.18586

178.9

[M+HCOO]-

397.18680

190.7

[M+CH3COO]-

411.20245

208.0

[M+Na-2H]-

373.16327

183.6

[M]+

352.18805

182.1

[M]-

352.18915

182.1

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

Penicilazaphilone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe