PubChemLite - Pochonin n (C18H21ClO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H21ClO7/c1-9-6-11(21)4-2-10(20)3-5-12(22)7-13-16(18(25)26-9)14(23)8-15(24)17(13)19/h2,4,8-11,20-21,23-24H,3,5-7H2,1H3/b4-2+/t9-,10+,11+/m1/s1

InChIKey

UGYZEXDMXHEULY-DZACAUHISA-N

Compound name

(4R,6R,7E,9R)-15-chloro-6,9,16,18-tetrahydroxy-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]+	385.10488	184.2
[M+Na]+	407.08682	192.8
[M-H]-	383.09032	183.9
[M+NH4]+	402.13142	192.1
[M+K]+	423.06076	189.4
[M+H-H2O]+	367.09486	183.5
[M+HCOO]-	429.09580	190.8
[M+CH3COO]-	443.11145	205.1
[M+Na-2H]-	405.07227	182.1
[M]+	384.09705	181.8
[M]-	384.09815	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.10488

184.2

[M+Na]+

407.08682

192.8

[M-H]-

383.09032

183.9

[M+NH4]+

402.13142

192.1

[M+K]+

423.06076

189.4

[M+H-H2O]+

367.09486

183.5

[M+HCOO]-

429.09580

190.8

[M+CH3COO]-

443.11145

205.1

[M+Na-2H]-

405.07227

182.1

[M]+

384.09705

181.8

[M]-

384.09815

181.8

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

Pochonin n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe