302-23-8 (C23H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

InChIKey

VTHUYJIXSMGYOQ-KOORYGTMSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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]+	373.237346	191.1
[M+Na]+	395.219288	196.0
[M-H]-	371.222794	195.0
[M+NH4]+	390.263893	213.5
[M+K]+	411.193228	191.6
[M+H-H2O]+	355.227330	185.2
[M+HCOO]-	417.228271	199.3
[M+CH3COO]-	431.243921	219.4
[M+Na-2H]-	393.204736	190.0
[M]+	372.22952142	187.4
[M]-	372.23061858	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.237346

191.1

[M+Na]+

395.219288

196.0

[M-H]-

371.222794

195.0

[M+NH4]+

390.263893

213.5

[M+K]+

411.193228

191.6

[M+H-H2O]+

355.227330

185.2

[M+HCOO]-

417.228271

199.3

[M+CH3COO]-

431.243921

219.4

[M+Na-2H]-

393.204736

190.0

[M]+

372.22952142

187.4

[M]-

372.23061858

187.4

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

302-23-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe