3'h-cyclopropa[1,2]pregna-1,4-diene-3,6,20-trione, 1beta,2beta-dihydro-17-hydroxy-, acetate (C24H30O5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)C)OC(=O)C

InChI

InChI=1S/C24H30O5/c1-12(25)24(29-13(2)26)8-6-16-14-10-21(28)19-11-20(27)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h11,14-18H,5-10H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

InChIKey

WIRUTYUSQYFQAC-FDTZYFLXSA-N

Compound name

[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-6,9-dioxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] 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]+	399.216596	197.2
[M+Na]+	421.198538	205.4
[M-H]-	397.202044	202.6
[M+NH4]+	416.243143	214.5
[M+K]+	437.172478	200.9
[M+H-H2O]+	381.206580	193.1
[M+HCOO]-	443.207521	203.0
[M+CH3COO]-	457.223171	227.8
[M+Na-2H]-	419.183986	196.2
[M]+	398.20877142	199.6
[M]-	398.20986858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.216596

197.2

[M+Na]+

421.198538

205.4

[M-H]-

397.202044

202.6

[M+NH4]+

416.243143

214.5

[M+K]+

437.172478

200.9

[M+H-H2O]+

381.206580

193.1

[M+HCOO]-

443.207521

203.0

[M+CH3COO]-

457.223171

227.8

[M+Na-2H]-

419.183986

196.2

[M]+

398.20877142

199.6

[M]-

398.20986858

199.6

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

3'h-cyclopropa[1,2]pregna-1,4-diene-3,6,20-trione, 1beta,2beta-dihydro-17-hydroxy-, acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe