PubChemLite - 167355-56-8 (C19H23ClO4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H](C2=CO1)O)(C)O)Cl

InChI

InChI=1S/C19H23ClO4/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/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8+/t11-,17+,19+/m0/s1

InChIKey

ZFOBGKZKFOAYTR-ZZSXOZOGSA-N

Compound name

(7R,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-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]+	351.13576	179.3
[M+Na]+	373.11770	187.6
[M-H]-	349.12120	181.8
[M+NH4]+	368.16230	194.6
[M+K]+	389.09164	182.5
[M+H-H2O]+	333.12574	175.4
[M+HCOO]-	395.12668	188.5
[M+CH3COO]-	409.14233	210.5
[M+Na-2H]-	371.10315	179.0
[M]+	350.12793	182.5
[M]-	350.12903	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.13576

179.3

[M+Na]+

373.11770

187.6

[M-H]-

349.12120

181.8

[M+NH4]+

368.16230

194.6

[M+K]+

389.09164

182.5

[M+H-H2O]+

333.12574

175.4

[M+HCOO]-

395.12668

188.5

[M+CH3COO]-

409.14233

210.5

[M+Na-2H]-

371.10315

179.0

[M]+

350.12793

182.5

[M]-

350.12903

182.5

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

167355-56-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe