PubChemLite - 52-79-9 (C20H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@H]3CCC(=O)C4

InChI

InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13,15-18,22H,4-12H2,2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

OMGILQMNIZWNOK-XDQPPUBWSA-N

Compound name

(5S,8R,9R,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

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]+	301.21620	176.3
[M+Na]+	323.19814	184.8
[M+NH4]+	318.24274	184.6
[M+K]+	339.17208	172.6
[M-H]-	299.20164	170.3
[M+Na-2H]-	321.18359	174.9
[M]+	300.20837	175.1
[M]-	300.20947	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.21620

176.3

[M+Na]+

323.19814

184.8

[M+NH4]+

318.24274

184.6

[M+K]+

339.17208

172.6

[M-H]-

299.20164

170.3

[M+Na-2H]-

321.18359

174.9

[M]+

300.20837

175.1

[M]-

300.20947

175.1

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

52-79-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe