PubChemLite - Dtxsid901020313 (C20H30O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC=C(C4)OC

InChI

InChI=1S/C20H30O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-19,21H,3-4,6-12H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey

DKGAZBPXLWEBPI-SLHNCBLASA-N

Compound name

(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol

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]+	303.23186	175.6
[M+Na]+	325.21380	180.2
[M-H]-	301.21730	178.7
[M+NH4]+	320.25840	196.8
[M+K]+	341.18774	174.5
[M+H-H2O]+	285.22184	169.1
[M+HCOO]-	347.22278	186.3
[M+CH3COO]-	361.23843	184.6
[M+Na-2H]-	323.19925	175.7
[M]+	302.22403	170.1
[M]-	302.22513	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

175.6

[M+Na]+

325.21380

180.2

[M-H]-

301.21730

178.7

[M+NH4]+

320.25840

196.8

[M+K]+

341.18774

174.5

[M+H-H2O]+

285.22184

169.1

[M+HCOO]-

347.22278

186.3

[M+CH3COO]-

361.23843

184.6

[M+Na-2H]-

323.19925

175.7

[M]+

302.22403

170.1

[M]-

302.22513

170.1

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

Dtxsid901020313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe