PubChemLite - Chebi:137110 (C18H26O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4C3=CCC(=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/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1

InChIKey

NIELHBRGWMDPDV-PONDEJGUSA-N

Compound name

(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[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]+	275.20055	166.8
[M+Na]+	297.18249	171.6
[M-H]-	273.18599	169.9
[M+NH4]+	292.22709	189.0
[M+K]+	313.15643	165.9
[M+H-H2O]+	257.19053	160.8
[M+HCOO]-	319.19147	176.9
[M+CH3COO]-	333.20712	176.2
[M+Na-2H]-	295.16794	167.1
[M]+	274.19272	158.6
[M]-	274.19382	158.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

275.20055

166.8

[M+Na]+

297.18249

171.6

[M-H]-

273.18599

169.9

[M+NH4]+

292.22709

189.0

[M+K]+

313.15643

165.9

[M+H-H2O]+

257.19053

160.8

[M+HCOO]-

319.19147

176.9

[M+CH3COO]-

333.20712

176.2

[M+Na-2H]-

295.16794

167.1

[M]+

274.19272

158.6

[M]-

274.19382

158.6

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

Chebi:137110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe