PubChemLite - L-39 (C22H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CC=NO5)C

InChI

InChI=1S/C22H27NO2/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20-9-12-23-25-20)22(17,2)11-8-18(16)21/h6,9,12-13,16-18H,3-5,7-8,10-11H2,1-2H3/t16-,17-,18-,21-,22-/m0/s1

InChIKey

ODOKPGQFNOPGEE-SPAGYVKCSA-N

Compound name

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[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]+	338.21148	182.8
[M+Na]+	360.19342	189.9
[M-H]-	336.19692	190.5
[M+NH4]+	355.23802	203.9
[M+K]+	376.16736	184.5
[M+H-H2O]+	320.20146	174.6
[M+HCOO]-	382.20240	194.7
[M+CH3COO]-	396.21805	192.7
[M+Na-2H]-	358.17887	182.4
[M]+	337.20365	179.0
[M]-	337.20475	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.21148

182.8

[M+Na]+

360.19342

189.9

[M-H]-

336.19692

190.5

[M+NH4]+

355.23802

203.9

[M+K]+

376.16736

184.5

[M+H-H2O]+

320.20146

174.6

[M+HCOO]-

382.20240

194.7

[M+CH3COO]-

396.21805

192.7

[M+Na-2H]-

358.17887

182.4

[M]+

337.20365

179.0

[M]-

337.20475

179.0

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

L-39

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe