PubChemLite - Tamaulipin a angelate (C20H28O4)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1C/C(=C/[C@@H]2[C@@H](CCC(=C1)C)[C@@H](C(=O)O2)C)/C

InChI

InChI=1S/C20H28O4/c1-6-14(4)19(21)23-16-9-12(2)7-8-17-15(5)20(22)24-18(17)11-13(3)10-16/h6,9,11,15-18H,7-8,10H2,1-5H3/b12-9?,13-11+,14-6-/t15-,16+,17-,18+/m0/s1

InChIKey

LSGKKRHYMDVBGT-HPHCGFKQSA-N

Compound name

[(3S,3aS,8S,10E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-8-yl] (Z)-2-methylbut-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]+	333.20604	176.8
[M+Na]+	355.18798	183.1
[M-H]-	331.19148	179.3
[M+NH4]+	350.23258	190.4
[M+K]+	371.16192	181.9
[M+H-H2O]+	315.19602	175.1
[M+HCOO]-	377.19696	192.2
[M+CH3COO]-	391.21261	209.0
[M+Na-2H]-	353.17343	172.6
[M]+	332.19821	176.3
[M]-	332.19931	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

176.8

[M+Na]+

355.18798

183.1

[M-H]-

331.19148

179.3

[M+NH4]+

350.23258

190.4

[M+K]+

371.16192

181.9

[M+H-H2O]+

315.19602

175.1

[M+HCOO]-

377.19696

192.2

[M+CH3COO]-

391.21261

209.0

[M+Na-2H]-

353.17343

172.6

[M]+

332.19821

176.3

[M]-

332.19931

176.3

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

Tamaulipin a angelate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe