PubChemLite - Refchem:688159 (C18H17ClO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@H](O2)CC3=CC=C(O3)CC4=C(C(=CC(=C4Cl)O)O)C(=O)O1

InChI

InChI=1S/C18H17ClO6/c1-8-4-14-15(25-14)6-10-3-2-9(24-10)5-11-16(18(22)23-8)12(20)7-13(21)17(11)19/h2-3,7-8,14-15,20-21H,4-6H2,1H3/t8-,14-,15-/m1/s1

InChIKey

CFVKDYMHTACQOE-KBOAJJQZSA-N

Compound name

(3R,5R,7R)-14-chloro-11,13-dihydroxy-7-methyl-4,8,20-trioxatetracyclo[15.2.1.03,5.010,15]icosa-1(19),10(15),11,13,17-pentaen-9-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]+	365.07866	172.2
[M+Na]+	387.06060	184.5
[M-H]-	363.06410	176.7
[M+NH4]+	382.10520	179.6
[M+K]+	403.03454	183.2
[M+H-H2O]+	347.06864	172.9
[M+HCOO]-	409.06958	179.2
[M+CH3COO]-	423.08523	182.6
[M+Na-2H]-	385.04605	175.9
[M]+	364.07083	179.6
[M]-	364.07193	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.07866

172.2

[M+Na]+

387.06060

184.5

[M-H]-

363.06410

176.7

[M+NH4]+

382.10520

179.6

[M+K]+

403.03454

183.2

[M+H-H2O]+

347.06864

172.9

[M+HCOO]-

409.06958

179.2

[M+CH3COO]-

423.08523

182.6

[M+Na-2H]-

385.04605

175.9

[M]+

364.07083

179.6

[M]-

364.07193

179.6

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

Refchem:688159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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