152764-26-6 (C20H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=C(C4=CC(=O)C=C[C@]34C)CO

InChI

InChI=1S/C20H24O3/c1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19/h5,7,9-10,14-16,21H,3-4,6,8,11H2,1-2H3/t14-,15-,16-,19+,20-/m0/s1

InChIKey

MNBSDZVEXCMDRX-DAELLWKTSA-N

Compound name

(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

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]+	313.179826	174.4
[M+Na]+	335.161768	182.6
[M-H]-	311.165274	178.7
[M+NH4]+	330.206373	197.5
[M+K]+	351.135708	176.4
[M+H-H2O]+	295.169810	168.4
[M+HCOO]-	357.170751	187.1
[M+CH3COO]-	371.186401	184.8
[M+Na-2H]-	333.147216	176.5
[M]+	312.17200142	171.5
[M]-	312.17309858	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.179826

174.4

[M+Na]+

335.161768

182.6

[M-H]-

311.165274

178.7

[M+NH4]+

330.206373

197.5

[M+K]+

351.135708

176.4

[M+H-H2O]+

295.169810

168.4

[M+HCOO]-

357.170751

187.1

[M+CH3COO]-

371.186401

184.8

[M+Na-2H]-

333.147216

176.5

[M]+

312.17200142

171.5

[M]-

312.17309858

171.5

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

152764-26-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe