984-47-4 (C24H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+/m1/s1

InChIKey

BIIFPBLHBAQCTJ-MCLNPTNPSA-N

Compound name

[(6R,8R,9S,10R,13S,14S,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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]+	403.247906	195.4
[M+Na]+	425.229848	201.6
[M-H]-	401.233354	198.4
[M+NH4]+	420.274453	218.1
[M+K]+	441.203788	197.2
[M+H-H2O]+	385.237890	190.8
[M+HCOO]-	447.238831	201.9
[M+CH3COO]-	461.254481	223.3
[M+Na-2H]-	423.215296	195.1
[M]+	402.24008142	193.2
[M]-	402.24117858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.247906

195.4

[M+Na]+

425.229848

201.6

[M-H]-

401.233354

198.4

[M+NH4]+

420.274453

218.1

[M+K]+

441.203788

197.2

[M+H-H2O]+

385.237890

190.8

[M+HCOO]-

447.238831

201.9

[M+CH3COO]-

461.254481

223.3

[M+Na-2H]-

423.215296

195.1

[M]+

402.24008142

193.2

[M]-

402.24117858

193.2

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

984-47-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe