PubChemLite - Androstan-3-one-2phso2 deriv. (C25H32O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2O)CC[C@]45[C@@]3(CC(C(=O)[C@H]4O5)S(=O)(=O)C6=CC=CC=C6)C

InChI

InChI=1S/C25H32O5S/c1-23-12-11-18-16(17(23)8-9-20(23)26)10-13-25-22(30-25)21(27)19(14-24(18,25)2)31(28,29)15-6-4-3-5-7-15/h3-7,16-20,22,26H,8-14H2,1-2H3/t16?,17?,18?,19?,20-,22+,23-,24+,25+/m0/s1

InChIKey

ADLACKZUGJSPFQ-MAUFERFOSA-N

Compound name

(2R,6S,8S,15S,16S)-4-(benzenesulfonyl)-15-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-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]+	445.20433	197.6
[M+Na]+	467.18627	204.4
[M-H]-	443.18977	204.8
[M+NH4]+	462.23087	211.0
[M+K]+	483.16021	202.4
[M+H-H2O]+	427.19431	192.9
[M+HCOO]-	489.19525	197.8
[M+CH3COO]-	503.21090	204.8
[M+Na-2H]-	465.17172	201.4
[M]+	444.19650	200.0
[M]-	444.19760	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.20433

197.6

[M+Na]+

467.18627

204.4

[M-H]-

443.18977

204.8

[M+NH4]+

462.23087

211.0

[M+K]+

483.16021

202.4

[M+H-H2O]+

427.19431

192.9

[M+HCOO]-

489.19525

197.8

[M+CH3COO]-

503.21090

204.8

[M+Na-2H]-

465.17172

201.4

[M]+

444.19650

200.0

[M]-

444.19760

200.0

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

Androstan-3-one-2phso2 deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe