69688-15-9 (C24H36O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4([C@H]1CC(=O)CC4)C

InChI

InChI=1S/C24H36O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h14,18-21H,6-13H2,1-5H3/t14-,18+,19-,20-,21-,22+,23-,24-/m0/s1

InChIKey

WUGYQVQMQZFLHU-ACWFTSFSSA-N

Compound name

[(5S,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-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]+	389.268626	195.0
[M+Na]+	411.250568	199.3
[M-H]-	387.254074	198.5
[M+NH4]+	406.295173	216.9
[M+K]+	427.224508	194.9
[M+H-H2O]+	371.258610	189.5
[M+HCOO]-	433.259551	201.3
[M+CH3COO]-	447.275201	224.0
[M+Na-2H]-	409.236016	192.1
[M]+	388.26080142	190.6
[M]-	388.26189858	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.268626

195.0

[M+Na]+

411.250568

199.3

[M-H]-

387.254074

198.5

[M+NH4]+

406.295173

216.9

[M+K]+

427.224508

194.9

[M+H-H2O]+

371.258610

189.5

[M+HCOO]-

433.259551

201.3

[M+CH3COO]-

447.275201

224.0

[M+Na-2H]-

409.236016

192.1

[M]+

388.26080142

190.6

[M]-

388.26189858

190.6

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

69688-15-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe