PubChemLite - Norgestomet (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@]2([C@@H](CC[C@@]2(C(=O)C)OC(=O)C)[C@H]3[C@H]1[C@H]4CCC(=O)C=C4CC3)C

InChI

InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18-,19-,20-,21+,22-,23-/m0/s1

InChIKey

IWSXBCZCPVUWHT-VIFKTUCRSA-N

Compound name

[(8R,9S,10R,11S,13S,14S,17R)-17-acetyl-11,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	373.23735	191.7
[M+Na]+	395.21929	199.4
[M+NH4]+	390.26389	202.3
[M+K]+	411.19323	191.4
[M-H]-	371.22279	192.8
[M+Na-2H]-	393.20474	192.2
[M]+	372.22952	193.1
[M]-	372.23062	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

191.7

[M+Na]+

395.21929

199.4

[M+NH4]+

390.26389

202.3

[M+K]+

411.19323

191.4

[M-H]-

371.22279

192.8

[M+Na-2H]-

393.20474

192.2

[M]+

372.22952

193.1

[M]-

372.23062

193.1

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

Norgestomet

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe