PubChemLite - 8-alpha-[(4-acetoxy-5-hydroxy)-angelate]salonitenolide (C22H28O8)

Structural Information

Molecular Formula

SMILES

CC1=CCC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)/C(=C/COC(=O)C)/CO)C(=C)C(=O)O2)/CO

InChI

InChI=1S/C22H28O8/c1-13-5-4-6-16(11-23)10-19-20(14(2)21(26)29-19)18(9-13)30-22(27)17(12-24)7-8-28-15(3)25/h5,7,10,18-20,23-24H,2,4,6,8-9,11-12H2,1,3H3/b13-5?,16-10-,17-7+/t18-,19+,20+/m0/s1

InChIKey

KJVWRZGLXRPUHV-ANUFZFPESA-N

Compound name

[(3aR,4S,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-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]+	421.18568	194.6
[M+Na]+	443.16762	198.5
[M-H]-	419.17112	193.8
[M+NH4]+	438.21222	202.3
[M+K]+	459.14156	197.4
[M+H-H2O]+	403.17566	192.7
[M+HCOO]-	465.17660	206.2
[M+CH3COO]-	479.19225	218.3
[M+Na-2H]-	441.15307	188.4
[M]+	420.17785	194.8
[M]-	420.17895	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.18568

194.6

[M+Na]+

443.16762

198.5

[M-H]-

419.17112

193.8

[M+NH4]+

438.21222

202.3

[M+K]+

459.14156

197.4

[M+H-H2O]+

403.17566

192.7

[M+HCOO]-

465.17660

206.2

[M+CH3COO]-

479.19225

218.3

[M+Na-2H]-

441.15307

188.4

[M]+

420.17785

194.8

[M]-

420.17895

194.8

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

8-alpha-[(4-acetoxy-5-hydroxy)-angelate]salonitenolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe