PubChemLite - 38753-77-4 (C23H32O3S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)SC

InChI

InChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1

InChIKey

FWRDLPQBEOKIRE-RJKHXGPOSA-N

Compound name

(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-methylsulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

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]+	389.21448	192.1
[M+Na]+	411.19642	198.7
[M-H]-	387.19992	198.7
[M+NH4]+	406.24102	215.6
[M+K]+	427.17036	193.9
[M+H-H2O]+	371.20446	187.5
[M+HCOO]-	433.20540	196.2
[M+CH3COO]-	447.22105	200.9
[M+Na-2H]-	409.18187	190.3
[M]+	388.20665	189.7
[M]-	388.20775	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.21448

192.1

[M+Na]+

411.19642

198.7

[M-H]-

387.19992

198.7

[M+NH4]+

406.24102

215.6

[M+K]+

427.17036

193.9

[M+H-H2O]+

371.20446

187.5

[M+HCOO]-

433.20540

196.2

[M+CH3COO]-

447.22105

200.9

[M+Na-2H]-

409.18187

190.3

[M]+

388.20665

189.7

[M]-

388.20775

189.7

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

38753-77-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe