PubChemLite - Tetranor-23-oxo-1alpha(oh)d3 (C23H34O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC=O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1

InChIKey

AOVGFTJYESGAEA-NKLFQLIUSA-N

Compound name

(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal

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]+	359.25808	191.7
[M+Na]+	381.24002	194.1
[M-H]-	357.24352	194.3
[M+NH4]+	376.28462	207.9
[M+K]+	397.21396	187.2
[M+H-H2O]+	341.24806	186.4
[M+HCOO]-	403.24900	200.5
[M+CH3COO]-	417.26465	212.5
[M+Na-2H]-	379.22547	184.7
[M]+	358.25025	182.6
[M]-	358.25135	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.25808

191.7

[M+Na]+

381.24002

194.1

[M-H]-

357.24352

194.3

[M+NH4]+

376.28462

207.9

[M+K]+

397.21396

187.2

[M+H-H2O]+

341.24806

186.4

[M+HCOO]-

403.24900

200.5

[M+CH3COO]-

417.26465

212.5

[M+Na-2H]-

379.22547

184.7

[M]+

358.25025

182.6

[M]-

358.25135

182.6

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

Tetranor-23-oxo-1alpha(oh)d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe