PubChemLite - Enterocin (C22H20O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=O)OC(=C1)[C@@H]2[C@@]3(C[C@@H]4C([C@]2([C@@H]([C@]3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O

InChI

InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17+,18?,20-,21+,22-/m1/s1

InChIKey

CTBBEXWJRAPJIZ-VKMWXFLYSA-N

Compound name

(1S,2S,3S,6R,8R,9S)-2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-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]+	445.11293	192.9
[M+Na]+	467.09487	202.1
[M+NH4]+	462.13947	201.2
[M+K]+	483.06881	196.5
[M-H]-	443.09837	194.6
[M+Na-2H]-	465.08032	194.7
[M]+	444.10510	194.8
[M]-	444.10620	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.11293

192.9

[M+Na]+

467.09487

202.1

[M+NH4]+

462.13947

201.2

[M+K]+

483.06881

196.5

[M-H]-

443.09837

194.6

[M+Na-2H]-

465.08032

194.7

[M]+

444.10510

194.8

[M]-

444.10620

194.8

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

Enterocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe