Brn 3597775 (C23H32O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3CC[C@@]4(C(=O)CSCC(=O)O)O)C

InChI

InChI=1S/C23H32O5S/c1-21-8-5-15(24)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(25)12-29-13-20(26)27/h11,16-18,28H,3-10,12-13H2,1-2H3,(H,26,27)/t16?,17?,18?,21-,22-,23-/m0/s1

InChIKey

PZTBPWRIJKJGJL-RRDSURKDSA-N

Compound name

2-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylacetic acid

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	198.3
[M+Na]+	443.186268	201.5
[M-H]-	419.189774	198.4
[M+NH4]+	438.230873	217.5
[M+K]+	459.160208	196.8
[M+H-H2O]+	403.194310	194.4
[M+HCOO]-	465.195251	198.8
[M+CH3COO]-	479.210901	221.2
[M+Na-2H]-	441.171716	197.5
[M]+	420.19650142	196.3
[M]-	420.19759858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.204326

198.3

[M+Na]+

443.186268

201.5

[M-H]-

419.189774

198.4

[M+NH4]+

438.230873

217.5

[M+K]+

459.160208

196.8

[M+H-H2O]+

403.194310

194.4

[M+HCOO]-

465.195251

198.8

[M+CH3COO]-

479.210901

221.2

[M+Na-2H]-

441.171716

197.5

[M]+

420.19650142

196.3

[M]-

420.19759858

196.3

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

Brn 3597775

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe