Chembl79829 (C24H33NO)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@@H]1CCC3C2CC[C@]4(C3CC=C4C5=CN=CC=C5)C)O

InChI

InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19?,21?,22?,23-,24+/m0/s1

InChIKey

UNJQRCXVHBZVTM-UEIYRWQUSA-N

Compound name

(3R,5S,10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	352.263506	190.8
[M+Na]+	374.245448	195.2
[M-H]-	350.248954	195.3
[M+NH4]+	369.290053	209.9
[M+K]+	390.219388	187.7
[M+H-H2O]+	334.253490	180.6
[M+HCOO]-	396.254431	198.6
[M+CH3COO]-	410.270081	198.1
[M+Na-2H]-	372.230896	190.0
[M]+	351.25568142	182.0
[M]-	351.25677858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.263506

190.8

[M+Na]+

374.245448

195.2

[M-H]-

350.248954

195.3

[M+NH4]+

369.290053

209.9

[M+K]+

390.219388

187.7

[M+H-H2O]+

334.253490

180.6

[M+HCOO]-

396.254431

198.6

[M+CH3COO]-

410.270081

198.1

[M+Na-2H]-

372.230896

190.0

[M]+

351.25568142

182.0

[M]-

351.25677858

182.0

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

Chembl79829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe