PubChemLite - Itruvone (C21H28O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C#C)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,13-14,17-19H,5-12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1

InChIKey

CHOUAXDNNAVGHR-NWSAAYAGSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	297.22130	176.6
[M+Na]+	319.20324	187.3
[M-H]-	295.20674	180.0
[M+NH4]+	314.24784	198.5
[M+K]+	335.17718	173.4
[M+H-H2O]+	279.21128	165.0
[M+HCOO]-	341.21222	183.2
[M+CH3COO]-	355.22787	185.1
[M+Na-2H]-	317.18869	176.1
[M]+	296.21347	165.2
[M]-	296.21457	165.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.22130

176.6

[M+Na]+

319.20324

187.3

[M-H]-

295.20674

180.0

[M+NH4]+

314.24784

198.5

[M+K]+

335.17718

173.4

[M+H-H2O]+

279.21128

165.0

[M+HCOO]-

341.21222

183.2

[M+CH3COO]-

355.22787

185.1

[M+Na-2H]-

317.18869

176.1

[M]+

296.21347

165.2

[M]-

296.21457

165.2

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

Itruvone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe