PubChemLite - 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]+	329.21114	180.0
[M+Na]+	351.19308	185.6
[M-H]-	327.19658	183.2
[M+NH4]+	346.23768	202.0
[M+K]+	367.16702	179.5
[M+H-H2O]+	311.20112	174.6
[M+HCOO]-	373.20206	188.4
[M+CH3COO]-	387.21771	210.4
[M+Na-2H]-	349.17853	178.6
[M]+	328.20331	173.1
[M]-	328.20441	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.21114

180.0

[M+Na]+

351.19308

185.6

[M-H]-

327.19658

183.2

[M+NH4]+

346.23768

202.0

[M+K]+

367.16702

179.5

[M+H-H2O]+

311.20112

174.6

[M+HCOO]-

373.20206

188.4

[M+CH3COO]-

387.21771

210.4

[M+Na-2H]-

349.17853

178.6

[M]+

328.20331

173.1

[M]-

328.20441

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