PubChemLite - 1-dehydroprogesterone (C21H28O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

QIEPWCSVQYUPIY-LEKSSAKUSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	313.21620	178.4
[M+Na]+	335.19814	188.5
[M+NH4]+	330.24274	191.0
[M+K]+	351.17208	178.7
[M-H]-	311.20164	181.2
[M+Na-2H]-	333.18359	181.5
[M]+	312.20837	180.9
[M]-	312.20947	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.21620

178.4

[M+Na]+

335.19814

188.5

[M+NH4]+

330.24274

191.0

[M+K]+

351.17208

178.7

[M-H]-

311.20164

181.2

[M+Na-2H]-

333.18359

181.5

[M]+

312.20837

180.9

[M]-

312.20947

180.9

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

1-dehydroprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe