Chembl4646878 (C19H22O7)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@@H]2[C@@H]([C@H](C[C@@]3(C(O3)CC1)C=O)OC(=O)C(=C)CO)C(=C)C(=O)O2

InChI

InChI=1S/C19H22O7/c1-10-4-5-15-19(9-21,26-15)7-14(25-17(22)11(2)8-20)16-12(3)18(23)24-13(16)6-10/h6,9,13-16,20H,2-5,7-8H2,1H3/b10-6+/t13-,14+,15?,16+,19+/m1/s1

InChIKey

FBSJJDVUQAMACW-KYJKDSKFSA-N

Compound name

[(1R,2S,4R,9E,11R)-4-formyl-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-(hydroxymethyl)prop-2-enoate

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]+	363.143846	174.9
[M+Na]+	385.125788	183.6
[M-H]-	361.129294	178.4
[M+NH4]+	380.170393	183.1
[M+K]+	401.099728	182.8
[M+H-H2O]+	345.133830	175.6
[M+HCOO]-	407.134771	186.2
[M+CH3COO]-	421.150421	212.2
[M+Na-2H]-	383.111236	175.0
[M]+	362.13602142	179.3
[M]-	362.13711858	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.143846

174.9

[M+Na]+

385.125788

183.6

[M-H]-

361.129294

178.4

[M+NH4]+

380.170393

183.1

[M+K]+

401.099728

182.8

[M+H-H2O]+

345.133830

175.6

[M+HCOO]-

407.134771

186.2

[M+CH3COO]-

421.150421

212.2

[M+Na-2H]-

383.111236

175.0

[M]+

362.13602142

179.3

[M]-

362.13711858

179.3

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

Chembl4646878

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe