PubChemLite - 4-acetylcnicin (C22H28O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H28O8/c1-12-6-5-7-16(10-23)9-19-20(14(3)22(27)30-19)18(8-12)29-21(26)13(2)17(25)11-28-15(4)24/h6,9,17-20,23,25H,2-3,5,7-8,10-11H2,1,4H3/b12-6?,16-9-/t17?,18-,19+,20+/m0/s1

InChIKey

CWWRPXCOCWBKLA-DZQYFDJHSA-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] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate

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	193.9
[M+Na]+	443.16762	197.5
[M-H]-	419.17112	193.2
[M+NH4]+	438.21222	201.5
[M+K]+	459.14156	197.0
[M+H-H2O]+	403.17566	192.3
[M+HCOO]-	465.17660	204.5
[M+CH3COO]-	479.19225	220.0
[M+Na-2H]-	441.15307	186.7
[M]+	420.17785	193.6
[M]-	420.17895	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.18568

193.9

[M+Na]+

443.16762

197.5

[M-H]-

419.17112

193.2

[M+NH4]+

438.21222

201.5

[M+K]+

459.14156

197.0

[M+H-H2O]+

403.17566

192.3

[M+HCOO]-

465.17660

204.5

[M+CH3COO]-

479.19225

220.0

[M+Na-2H]-

441.15307

186.7

[M]+

420.17785

193.6

[M]-

420.17895

193.6

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

4-acetylcnicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe