Ns00117573 (C21H26O3)

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(=C3O)O

InChI

InChI=1S/C21H26O3/c1-4-21(24)12-9-17-19(2)10-7-14-13(5-6-16(22)18(14)23)15(19)8-11-20(17,21)3/h1,5-6,15,17,22-24H,7-12H2,2-3H3/t15-,17+,19-,20+,21+/m1/s1

InChIKey

OFVWXERYXWCPBX-FVJLHALJSA-N

Compound name

(8R,9S,13S,14S,17R)-17-ethynyl-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,4,17-triol

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]+	327.195476	185.9
[M+Na]+	349.177418	198.9
[M-H]-	325.180924	187.1
[M+NH4]+	344.222023	207.1
[M+K]+	365.151358	184.6
[M+H-H2O]+	309.185460	175.9
[M+HCOO]-	371.186401	191.1
[M+CH3COO]-	385.202051	193.9
[M+Na-2H]-	347.162866	187.0
[M]+	326.18765142	176.9
[M]-	326.18874858	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.195476

185.9

[M+Na]+

349.177418

198.9

[M-H]-

325.180924

187.1

[M+NH4]+

344.222023

207.1

[M+K]+

365.151358

184.6

[M+H-H2O]+

309.185460

175.9

[M+HCOO]-

371.186401

191.1

[M+CH3COO]-

385.202051

193.9

[M+Na-2H]-

347.162866

187.0

[M]+

326.18765142

176.9

[M]-

326.18874858

176.9

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

Ns00117573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe