[(8r,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-cyclopentylpropanoate (C27H40O3)

Structural Information

Molecular Formula

SMILES

CC(C1CCCC1)C(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C

InChI

InChI=1S/C27H40O3/c1-17(18-6-4-5-7-18)25(29)30-24-11-10-22-21-9-8-19-16-20(28)12-14-26(19,2)23(21)13-15-27(22,24)3/h16-18,21-24H,4-15H2,1-3H3/t17?,21-,22-,23-,24-,26-,27-/m0/s1

InChIKey

RWXGTORXVUTQOD-CKVVODOISA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-cyclopentylpropanoate

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]+	413.305036	208.6
[M+Na]+	435.286978	209.6
[M-H]-	411.290484	214.5
[M+NH4]+	430.331583	228.5
[M+K]+	451.260918	203.7
[M+H-H2O]+	395.295020	201.6
[M+HCOO]-	457.295961	214.4
[M+CH3COO]-	471.311611	214.6
[M+Na-2H]-	433.272426	200.6
[M]+	412.29721142	200.1
[M]-	412.29830858	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.305036

208.6

[M+Na]+

435.286978

209.6

[M-H]-

411.290484

214.5

[M+NH4]+

430.331583

228.5

[M+K]+

451.260918

203.7

[M+H-H2O]+

395.295020

201.6

[M+HCOO]-

457.295961

214.4

[M+CH3COO]-

471.311611

214.6

[M+Na-2H]-

433.272426

200.6

[M]+

412.29721142

200.1

[M]-

412.29830858

200.1

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

[(8r,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-cyclopentylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe