(8r,9s,13s,14s,17r)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol (C21H26O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3=C([C@H]1CC[C@]4([C@H]2CC[C@]4(C#C)O)C)C=CC(=C3)O

InChI

InChI=1S/C21H26O2/c1-4-21(23)12-9-18-19(2)10-7-14-13-15(22)5-6-16(14)17(19)8-11-20(18,21)3/h1,5-6,13,17-18,22-23H,7-12H2,2-3H3/t17-,18+,19-,20+,21+/m1/s1

InChIKey

DQHWEKFXUGLNRV-TXVWBRJLSA-N

Compound name

(8R,9S,13S,14S,17R)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	311.200546	182.6
[M+Na]+	333.182488	195.4
[M-H]-	309.185994	184.7
[M+NH4]+	328.227093	204.8
[M+K]+	349.156428	180.7
[M+H-H2O]+	293.190530	171.8
[M+HCOO]-	355.191471	189.1
[M+CH3COO]-	369.207121	191.0
[M+Na-2H]-	331.167936	184.1
[M]+	310.19272142	173.3
[M]-	310.19381858	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.200546

182.6

[M+Na]+

333.182488

195.4

[M-H]-

309.185994

184.7

[M+NH4]+

328.227093

204.8

[M+K]+

349.156428

180.7

[M+H-H2O]+

293.190530

171.8

[M+HCOO]-

355.191471

189.1

[M+CH3COO]-

369.207121

191.0

[M+Na-2H]-

331.167936

184.1

[M]+

310.19272142

173.3

[M]-

310.19381858

173.3

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

(8r,9s,13s,14s,17r)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe