11a-hydroxy-16,17a-epoxyprogesterone (C21H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)O)C

InChI

InChI=1S/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1

InChIKey

XPOFTPYDSZJRKX-VOVZHTNUSA-N

Compound name

(1S,2S,4R,6S,7S,9R,10S,11R)-6-acetyl-9-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-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]+	345.206036	182.8
[M+Na]+	367.187978	191.6
[M-H]-	343.191484	188.1
[M+NH4]+	362.232583	200.6
[M+K]+	383.161918	188.1
[M+H-H2O]+	327.196020	178.3
[M+HCOO]-	389.196961	188.1
[M+CH3COO]-	403.212611	191.8
[M+Na-2H]-	365.173426	184.8
[M]+	344.19821142	183.6
[M]-	344.19930858	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.206036

182.8

[M+Na]+

367.187978

191.6

[M-H]-

343.191484

188.1

[M+NH4]+

362.232583

200.6

[M+K]+

383.161918

188.1

[M+H-H2O]+

327.196020

178.3

[M+HCOO]-

389.196961

188.1

[M+CH3COO]-

403.212611

191.8

[M+Na-2H]-

365.173426

184.8

[M]+

344.19821142

183.6

[M]-

344.19930858

183.6

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

11a-hydroxy-16,17a-epoxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe