PubChemLite - Cyclooctatin (C20H34O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]\1CC[C@@]2(/C1=C\C[C@@]([C@H]3[C@H](C[C@@H]([C@@H]3C2)CO)O)(C)O)C

InChI

InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m1/s1

InChIKey

MSKFOQCDNOFJAT-CPIYLCBRSA-N

Compound name

(1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

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]+	323.25808	195.1
[M+Na]+	345.24002	196.8
[M+NH4]+	340.28462	197.8
[M+K]+	361.21396	194.1
[M-H]-	321.24352	194.8
[M+Na-2H]-	343.22547	193.6
[M]+	322.25025	195.2
[M]-	322.25135	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.25808

195.1

[M+Na]+

345.24002

196.8

[M+NH4]+

340.28462

197.8

[M+K]+

361.21396

194.1

[M-H]-

321.24352

194.8

[M+Na-2H]-

343.22547

193.6

[M]+

322.25025

195.2

[M]-

322.25135

195.2

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

Cyclooctatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe