Segesterone (C21H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O

InChI

InChI=1S/C21H28O3/c1-12-10-19-18-6-4-14-11-15(23)5-7-16(14)17(18)8-9-20(19,3)21(12,24)13(2)22/h11,16-19,24H,1,4-10H2,2-3H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

SFLXYFZGKSGFKA-XUDSTZEESA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-16-methylidene-2,6,7,8,9,10,11,12,14,15-decahydro-1H-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]+	329.211136	180.0
[M+Na]+	351.193078	185.6
[M-H]-	327.196584	183.2
[M+NH4]+	346.237683	202.0
[M+K]+	367.167018	179.5
[M+H-H2O]+	311.201120	174.6
[M+HCOO]-	373.202061	188.4
[M+CH3COO]-	387.217711	210.4
[M+Na-2H]-	349.178526	178.6
[M]+	328.20331142	173.1
[M]-	328.20440858	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

180.0

[M+Na]+

351.193078

185.6

[M-H]-

327.196584

183.2

[M+NH4]+

346.237683

202.0

[M+K]+

367.167018

179.5

[M+H-H2O]+

311.201120

174.6

[M+HCOO]-

373.202061

188.4

[M+CH3COO]-

387.217711

210.4

[M+Na-2H]-

349.178526

178.6

[M]+

328.20331142

173.1

[M]-

328.20440858

173.1

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

Segesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe