Hysterin (C17H24O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@@]1([C@H]3[C@@H](CC[C@@H]2CO)C(=C)C(=O)O3)C

InChI

InChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3/t11-,12+,13+,14+,15-,17+/m1/s1

InChIKey

PZYPCUKIIHXLCC-TXYIGXEZSA-N

Compound name

[(3aS,6S,6aS,9S,9aS,9bR)-6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate

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]+	309.169656	169.8
[M+Na]+	331.151598	175.0
[M-H]-	307.155104	175.2
[M+NH4]+	326.196203	189.2
[M+K]+	347.125538	174.6
[M+H-H2O]+	291.159640	167.4
[M+HCOO]-	353.160581	182.9
[M+CH3COO]-	367.176231	204.4
[M+Na-2H]-	329.137046	167.9
[M]+	308.16183142	166.6
[M]-	308.16292858	166.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.169656

169.8

[M+Na]+

331.151598

175.0

[M-H]-

307.155104

175.2

[M+NH4]+

326.196203

189.2

[M+K]+

347.125538

174.6

[M+H-H2O]+

291.159640

167.4

[M+HCOO]-

353.160581

182.9

[M+CH3COO]-

367.176231

204.4

[M+Na-2H]-

329.137046

167.9

[M]+

308.16183142

166.6

[M]-

308.16292858

166.6

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

Hysterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe