Spirorenone (C24H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]4C[C@@H]4[C@@]25CCC(=O)O5)[C@H]6C[C@H]6C7=CC(=O)C=C[C@]37C

InChI

InChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

InChIKey

NZUIUYWHFPQZBH-HXCATZOESA-N

Compound name

(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione

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]+	365.211136	192.3
[M+Na]+	387.193078	200.8
[M-H]-	363.196584	200.1
[M+NH4]+	382.237683	205.0
[M+K]+	403.167018	197.7
[M+H-H2O]+	347.201120	188.4
[M+HCOO]-	409.202061	195.0
[M+CH3COO]-	423.217711	199.1
[M+Na-2H]-	385.178526	190.4
[M]+	364.20331142	194.8
[M]-	364.20440858	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.211136

192.3

[M+Na]+

387.193078

200.8

[M-H]-

363.196584

200.1

[M+NH4]+

382.237683

205.0

[M+K]+

403.167018

197.7

[M+H-H2O]+

347.201120

188.4

[M+HCOO]-

409.202061

195.0

[M+CH3COO]-

423.217711

199.1

[M+Na-2H]-

385.178526

190.4

[M]+

364.20331142

194.8

[M]-

364.20440858

194.8

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

Spirorenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe