(5r,8r,9r,10s,13s,14s)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione (C18H26O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@H]4[C@@H]3CCC(=O)C4

InChI

InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13+,14-,15-,16+,18+/m1/s1

InChIKey

CRDKSBHJIGNEOH-ARAASWILSA-N

Compound name

(5R,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[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]+	275.200546	166.8
[M+Na]+	297.182488	171.2
[M-H]-	273.185994	170.8
[M+NH4]+	292.227093	189.5
[M+K]+	313.156428	165.9
[M+H-H2O]+	257.190530	160.5
[M+HCOO]-	319.191471	177.1
[M+CH3COO]-	333.207121	176.3
[M+Na-2H]-	295.167936	166.4
[M]+	274.19272142	158.1
[M]-	274.19381858	158.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

275.200546

166.8

[M+Na]+

297.182488

171.2

[M-H]-

273.185994

170.8

[M+NH4]+

292.227093

189.5

[M+K]+

313.156428

165.9

[M+H-H2O]+

257.190530

160.5

[M+HCOO]-

319.191471

177.1

[M+CH3COO]-

333.207121

176.3

[M+Na-2H]-

295.167936

166.4

[M]+

274.19272142

158.1

[M]-

274.19381858

158.1

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

(5r,8r,9r,10s,13s,14s)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe