2724-68-7 (C23H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

InChI

InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h7,15-17,19,21H,5-6,8-12H2,1-4H3/t15-,16-,17-,19-,21+,22-,23+/m0/s1

InChIKey

JAZBMNIJZWDVQJ-BLDHYFSKSA-N

Compound name

[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-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	190.8
[M+Na]+	395.219288	195.3
[M-H]-	371.222794	194.7
[M+NH4]+	390.263893	211.4
[M+K]+	411.193228	190.9
[M+H-H2O]+	355.227330	185.0
[M+HCOO]-	417.228271	199.0
[M+CH3COO]-	431.243921	221.0
[M+Na-2H]-	393.204736	187.9
[M]+	372.22952142	187.0
[M]-	372.23061858	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.237346

190.8

[M+Na]+

395.219288

195.3

[M-H]-

371.222794

194.7

[M+NH4]+

390.263893

211.4

[M+K]+

411.193228

190.9

[M+H-H2O]+

355.227330

185.0

[M+HCOO]-

417.228271

199.0

[M+CH3COO]-

431.243921

221.0

[M+Na-2H]-

393.204736

187.9

[M]+

372.22952142

187.0

[M]-

372.23061858

187.0

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

2724-68-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe