PubChemLite - Chembl3125441 (C18H21ClO8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(/C=C/C(C(CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O)O

InChI

InChI=1S/C18H21ClO8/c1-8-4-9(20)2-3-12(22)13(23)6-10(21)5-11-16(18(26)27-8)14(24)7-15(25)17(11)19/h2-3,7-9,12-13,20,22-25H,4-6H2,1H3/b3-2+/t8-,9?,12?,13?/m1/s1

InChIKey

KRODDZHZLZSLCJ-GZBTXMQWSA-N

Compound name

(4R,7E)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione

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]+	401.09978	187.2
[M+Na]+	423.08172	195.8
[M-H]-	399.08522	185.8
[M+NH4]+	418.12632	193.8
[M+K]+	439.05566	192.7
[M+H-H2O]+	383.08976	186.7
[M+HCOO]-	445.09070	192.3
[M+CH3COO]-	459.10635	207.2
[M+Na-2H]-	421.06717	184.3
[M]+	400.09195	184.9
[M]-	400.09305	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.09978

187.2

[M+Na]+

423.08172

195.8

[M-H]-

399.08522

185.8

[M+NH4]+

418.12632

193.8

[M+K]+

439.05566

192.7

[M+H-H2O]+

383.08976

186.7

[M+HCOO]-

445.09070

192.3

[M+CH3COO]-

459.10635

207.2

[M+Na-2H]-

421.06717

184.3

[M]+

400.09195

184.9

[M]-

400.09305

184.9

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

Chembl3125441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe