PubChemLite - 910-99-6 (C24H30O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C

InChI

InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18+,20-,22-,23-,24-/m0/s1

InChIKey

AAPZMQVULRVUEU-NZDAKWCRSA-N

Compound name

[2-[(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	399.21660	195.1
[M+Na]+	421.19854	203.4
[M+NH4]+	416.24314	206.0
[M+K]+	437.17248	194.1
[M-H]-	397.20204	195.4
[M+Na-2H]-	419.18399	197.7
[M]+	398.20877	196.6
[M]-	398.20987	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21660

195.1

[M+Na]+

421.19854

203.4

[M+NH4]+

416.24314

206.0

[M+K]+

437.17248

194.1

[M-H]-

397.20204

195.4

[M+Na-2H]-

419.18399

197.7

[M]+

398.20877

196.6

[M]-

398.20987

196.6

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

910-99-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe