PubChemLite - 17550-03-7 (C21H30O2)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC)C)O

InChI

InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1

InChIKey

NVYBDSYHTNOJSQ-MJCUULBUSA-N

Compound name

(8R,9S,13S,14S,17S)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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]+	315.23186	179.1
[M+Na]+	337.21380	185.5
[M-H]-	313.21730	182.9
[M+NH4]+	332.25840	202.0
[M+K]+	353.18774	179.5
[M+H-H2O]+	297.22184	172.5
[M+HCOO]-	359.22278	191.0
[M+CH3COO]-	373.23843	188.7
[M+Na-2H]-	335.19925	180.8
[M]+	314.22403	175.9
[M]-	314.22513	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

179.1

[M+Na]+

337.21380

185.5

[M-H]-

313.21730

182.9

[M+NH4]+

332.25840

202.0

[M+K]+

353.18774

179.5

[M+H-H2O]+

297.22184

172.5

[M+HCOO]-

359.22278

191.0

[M+CH3COO]-

373.23843

188.7

[M+Na-2H]-

335.19925

180.8

[M]+

314.22403

175.9

[M]-

314.22513

175.9

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

17550-03-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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