21650-83-9 (C23H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

InChI

InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,10,16-18,20H,5-6,8-9,11-13H2,1-4H3/t16-,17-,18-,20-,22-,23+/m0/s1

InChIKey

GBSGMSKNTLPLQF-FJLDFKITSA-N

Compound name

[(3S,5S,8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-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]+	357.242416	189.5
[M+Na]+	379.224358	194.1
[M-H]-	355.227864	193.6
[M+NH4]+	374.268963	210.8
[M+K]+	395.198298	189.3
[M+H-H2O]+	339.232400	183.0
[M+HCOO]-	401.233341	199.0
[M+CH3COO]-	415.248991	217.8
[M+Na-2H]-	377.209806	187.6
[M]+	356.23459142	185.9
[M]-	356.23568858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.242416

189.5

[M+Na]+

379.224358

194.1

[M-H]-

355.227864

193.6

[M+NH4]+

374.268963

210.8

[M+K]+

395.198298

189.3

[M+H-H2O]+

339.232400

183.0

[M+HCOO]-

401.233341

199.0

[M+CH3COO]-

415.248991

217.8

[M+Na-2H]-

377.209806

187.6

[M]+

356.23459142

185.9

[M]-

356.23568858

185.9

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

21650-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe