PubChemLite - Chembl3544578 (C20H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)O

InChI

InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1

InChIKey

VSODIPLKPBLGCC-MILMJNAHSA-N

Compound name

(8R,9S,13S,14S,16S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-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]+	313.17983	181.4
[M+Na]+	335.16177	193.4
[M-H]-	311.16527	182.2
[M+NH4]+	330.20637	201.2
[M+K]+	351.13571	179.8
[M+H-H2O]+	295.16981	171.3
[M+HCOO]-	357.17075	186.9
[M+CH3COO]-	371.18640	189.3
[M+Na-2H]-	333.14722	181.9
[M]+	312.17200	171.5
[M]-	312.17310	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.17983

181.4

[M+Na]+

335.16177

193.4

[M-H]-

311.16527

182.2

[M+NH4]+

330.20637

201.2

[M+K]+

351.13571

179.8

[M+H-H2O]+

295.16981

171.3

[M+HCOO]-

357.17075

186.9

[M+CH3COO]-

371.18640

189.3

[M+Na-2H]-

333.14722

181.9

[M]+

312.17200

171.5

[M]-

312.17310

171.5

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

Chembl3544578

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe