PubChemLite - Brn 5628381 (C23H34O4S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CSCCO)O)C

InChI

InChI=1S/C23H34O4S/c1-21-8-5-16(25)13-15(21)3-4-17-18(21)6-9-22(2)19(17)7-10-23(22,27)20(26)14-28-12-11-24/h13,17-19,24,27H,3-12,14H2,1-2H3/t17-,18+,19+,21+,22+,23+/m1/s1

InChIKey

WKAQQKOGFMXBAK-JZTHCNPZSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	407.22505	196.5
[M+Na]+	429.20699	200.2
[M-H]-	405.21049	196.8
[M+NH4]+	424.25159	216.7
[M+K]+	445.18093	194.6
[M+H-H2O]+	389.21503	192.1
[M+HCOO]-	451.21597	197.9
[M+CH3COO]-	465.23162	218.7
[M+Na-2H]-	427.19244	196.1
[M]+	406.21722	194.3
[M]-	406.21832	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22505

196.5

[M+Na]+

429.20699

200.2

[M-H]-

405.21049

196.8

[M+NH4]+

424.25159

216.7

[M+K]+

445.18093

194.6

[M+H-H2O]+

389.21503

192.1

[M+HCOO]-

451.21597

197.9

[M+CH3COO]-

465.23162

218.7

[M+Na-2H]-

427.19244

196.1

[M]+

406.21722

194.3

[M]-

406.21832

194.3

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

Brn 5628381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe