PubChemLite - 67696-78-0 (C20H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C(=O)C[C@H]3[C@@H]1CC[C@]2(C#C)O

InChI

InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,10,13-15,17,23H,4-9,11H2,2H3/t13-,14-,15-,17+,19+,20+/m1/s1

InChIKey

GFUSEGGPVQNTTK-WLCXVKOPSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6-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]+	313.17983	178.4
[M+Na]+	335.16177	189.9
[M-H]-	311.16527	181.1
[M+NH4]+	330.20637	199.2
[M+K]+	351.13571	176.5
[M+H-H2O]+	295.16981	167.9
[M+HCOO]-	357.17075	184.4
[M+CH3COO]-	371.18640	186.8
[M+Na-2H]-	333.14722	178.1
[M]+	312.17200	167.8
[M]-	312.17310	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.17983

178.4

[M+Na]+

335.16177

189.9

[M-H]-

311.16527

181.1

[M+NH4]+

330.20637

199.2

[M+K]+

351.13571

176.5

[M+H-H2O]+

295.16981

167.9

[M+HCOO]-

357.17075

184.4

[M+CH3COO]-

371.18640

186.8

[M+Na-2H]-

333.14722

178.1

[M]+

312.17200

167.8

[M]-

312.17310

167.8

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

67696-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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