PubChemLite - Schembl15128690 (C21H26O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@@H]3[C@H]4CCC(=O)CC4=CC[C@H]3[C@@H]1C=C[C@]2(C#C)O

InChI

InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,5,10,12,16-19,23H,3,6-9,11,13H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

PCGOZSMTJRCWQF-XUDSTZEESA-N

Compound name

(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,4,7,8,9,10,11,12,14-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]+	311.20055	180.5
[M+Na]+	333.18249	191.6
[M-H]-	309.18599	183.0
[M+NH4]+	328.22709	201.3
[M+K]+	349.15643	177.7
[M+H-H2O]+	293.19053	169.2
[M+HCOO]-	355.19147	187.2
[M+CH3COO]-	369.20712	188.7
[M+Na-2H]-	331.16794	180.7
[M]+	310.19272	170.2
[M]-	310.19382	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.20055

180.5

[M+Na]+

333.18249

191.6

[M-H]-

309.18599

183.0

[M+NH4]+

328.22709

201.3

[M+K]+

349.15643

177.7

[M+H-H2O]+

293.19053

169.2

[M+HCOO]-

355.19147

187.2

[M+CH3COO]-

369.20712

188.7

[M+Na-2H]-

331.16794

180.7

[M]+

310.19272

170.2

[M]-

310.19382

170.2

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

Schembl15128690

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe