52358-60-8 (C25H36O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36O4/c1-6-22(28)29-25(16(3)26)12-9-20-18-13-15(2)21-14-17(27)7-10-23(21,4)19(18)8-11-24(20,25)5/h14-15,18-20H,6-13H2,1-5H3/t15-,18+,19-,20-,23+,24-,25-/m0/s1

InChIKey

PVNSSGFXOVQPHC-UFNWQTQJSA-N

Compound name

[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

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]+	401.268626	198.1
[M+Na]+	423.250568	203.0
[M-H]-	399.254074	201.9
[M+NH4]+	418.295173	219.6
[M+K]+	439.224508	198.3
[M+H-H2O]+	383.258610	192.3
[M+HCOO]-	445.259551	205.6
[M+CH3COO]-	459.275201	226.4
[M+Na-2H]-	421.236016	195.6
[M]+	400.26080142	195.5
[M]-	400.26189858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.268626

198.1

[M+Na]+

423.250568

203.0

[M-H]-

399.254074

201.9

[M+NH4]+

418.295173

219.6

[M+K]+

439.224508

198.3

[M+H-H2O]+

383.258610

192.3

[M+HCOO]-

445.259551

205.6

[M+CH3COO]-

459.275201

226.4

[M+Na-2H]-

421.236016

195.6

[M]+

400.26080142

195.5

[M]-

400.26189858

195.5

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

52358-60-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe