PubChemLite - Nsc622255 (C20H34O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6+,11-8+/t14-,15-,16+,17-,19+,20-/m1/s1

InChIKey

CINFXKCUQDROKC-QGFYAQRQSA-N

Compound name

(1R,3aR,4E,6R,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-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	179.0
[M+Na]+	345.24002	184.7
[M-H]-	321.24352	177.1
[M+NH4]+	340.28462	196.2
[M+K]+	361.21396	181.3
[M+H-H2O]+	305.24806	179.5
[M+HCOO]-	367.24900	189.7
[M+CH3COO]-	381.26465	198.7
[M+Na-2H]-	343.22547	178.8
[M]+	322.25025	173.1
[M]-	322.25135	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.25808

179.0

[M+Na]+

345.24002

184.7

[M-H]-

321.24352

177.1

[M+NH4]+

340.28462

196.2

[M+K]+

361.21396

181.3

[M+H-H2O]+

305.24806

179.5

[M+HCOO]-

367.24900

189.7

[M+CH3COO]-

381.26465

198.7

[M+Na-2H]-

343.22547

178.8

[M]+

322.25025

173.1

[M]-

322.25135

173.1

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

Nsc622255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe