PubChemLite - Alatolide (C19H26O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO

InChI

InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1

InChIKey

IAKJNLGPQQXWAV-YINPGZOOSA-N

Compound name

[(3aR,4S,6Z,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

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]+	351.18022	179.3
[M+Na]+	373.16216	184.6
[M-H]-	349.16566	179.0
[M+NH4]+	368.20676	190.4
[M+K]+	389.13610	183.3
[M+H-H2O]+	333.17020	177.8
[M+HCOO]-	395.17114	192.2
[M+CH3COO]-	409.18679	206.5
[M+Na-2H]-	371.14761	175.1
[M]+	350.17239	177.8
[M]-	350.17349	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.18022

179.3

[M+Na]+

373.16216

184.6

[M-H]-

349.16566

179.0

[M+NH4]+

368.20676

190.4

[M+K]+

389.13610

183.3

[M+H-H2O]+

333.17020

177.8

[M+HCOO]-

395.17114

192.2

[M+CH3COO]-

409.18679

206.5

[M+Na-2H]-

371.14761

175.1

[M]+

350.17239

177.8

[M]-

350.17349

177.8

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

Alatolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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