5,6,9-trihydroxycasbene (C20H32O3)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC(/C(=C/C(C(/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C)O)O)/C)O

InChI

InChI=1S/C20H32O3/c1-12-6-8-15-16(20(15,4)5)10-14(3)19(23)18(22)11-13(2)17(21)9-7-12/h7,10-11,15-19,21-23H,6,8-9H2,1-5H3/b12-7+,13-11+,14-10+/t15-,16+,17?,18?,19?/m0/s1

InChIKey

FXEXTSDJPOVBHU-WGRYBOCWSA-N

Compound name

(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,5,8-triol

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]+	321.242416	169.1
[M+Na]+	343.224358	178.6
[M-H]-	319.227864	170.2
[M+NH4]+	338.268963	178.9
[M+K]+	359.198298	175.2
[M+H-H2O]+	303.232400	169.6
[M+HCOO]-	365.233341	182.4
[M+CH3COO]-	379.248991	203.5
[M+Na-2H]-	341.209806	168.2
[M]+	320.23459142	168.7
[M]-	320.23568858	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.242416

169.1

[M+Na]+

343.224358

178.6

[M-H]-

319.227864

170.2

[M+NH4]+

338.268963

178.9

[M+K]+

359.198298

175.2

[M+H-H2O]+

303.232400

169.6

[M+HCOO]-

365.233341

182.4

[M+CH3COO]-

379.248991

203.5

[M+Na-2H]-

341.209806

168.2

[M]+

320.23459142

168.7

[M]-

320.23568858

168.7

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

5,6,9-trihydroxycasbene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe