Dtxsid501121551 (C23H32O5S)

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)S(=O)(=O)C

InChI

InChI=1S/C23H32O5S/c1-21-8-4-15(24)12-14(21)13-18(29(3,26)27)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)28-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1

InChIKey

BMMQQKJCVORDCC-RJKHXGPOSA-N

Compound name

(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-methylsulfonylspiro[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]+	421.204326	197.3
[M+Na]+	443.186268	204.0
[M-H]-	419.189774	203.8
[M+NH4]+	438.230873	219.2
[M+K]+	459.160208	200.3
[M+H-H2O]+	403.194310	194.2
[M+HCOO]-	465.195251	200.4
[M+CH3COO]-	479.210901	205.9
[M+Na-2H]-	441.171716	198.6
[M]+	420.19650142	196.4
[M]-	420.19759858	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.204326

197.3

[M+Na]+

443.186268

204.0

[M-H]-

419.189774

203.8

[M+NH4]+

438.230873

219.2

[M+K]+

459.160208

200.3

[M+H-H2O]+

403.194310

194.2

[M+HCOO]-

465.195251

200.4

[M+CH3COO]-

479.210901

205.9

[M+Na-2H]-

441.171716

198.6

[M]+

420.19650142

196.4

[M]-

420.19759858

196.4

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

Dtxsid501121551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe