PubChemLite - Chembl592868 (C21H26O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h5,7,13,17-19,22-23H,4,6,8-9,11-12H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1

InChIKey

GJUHUIXJLZINMA-MJCUULBUSA-N

Compound name

(8R,9S,13S,14S,17S)-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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]+	311.20055	182.1
[M+Na]+	333.18249	193.6
[M-H]-	309.18599	183.8
[M+NH4]+	328.22709	202.6
[M+K]+	349.15643	179.5
[M+H-H2O]+	293.19053	171.1
[M+HCOO]-	355.19147	188.6
[M+CH3COO]-	369.20712	190.2
[M+Na-2H]-	331.16794	182.7
[M]+	310.19272	172.2
[M]-	310.19382	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.20055

182.1

[M+Na]+

333.18249

193.6

[M-H]-

309.18599

183.8

[M+NH4]+

328.22709

202.6

[M+K]+

349.15643

179.5

[M+H-H2O]+

293.19053

171.1

[M+HCOO]-

355.19147

188.6

[M+CH3COO]-

369.20712

190.2

[M+Na-2H]-

331.16794

182.7

[M]+

310.19272

172.2

[M]-

310.19382

172.2

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

Chembl592868

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe