Norclostebol (C18H25ClO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@H]34)Cl

InChI

InChI=1S/C18H25ClO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h10-12,14,16,21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1

InChIKey

OZDDFAQVVGFDJP-YGRHGMIBSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-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]+	309.161576	174.5
[M+Na]+	331.143518	181.1
[M-H]-	307.147024	177.8
[M+NH4]+	326.188123	196.5
[M+K]+	347.117458	173.8
[M+H-H2O]+	291.151560	169.5
[M+HCOO]-	353.152501	180.1
[M+CH3COO]-	367.168151	183.8
[M+Na-2H]-	329.128966	173.6
[M]+	308.15375142	168.9
[M]-	308.15484858	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.161576

174.5

[M+Na]+

331.143518

181.1

[M-H]-

307.147024

177.8

[M+NH4]+

326.188123

196.5

[M+K]+

347.117458

173.8

[M+H-H2O]+

291.151560

169.5

[M+HCOO]-

353.152501

180.1

[M+CH3COO]-

367.168151

183.8

[M+Na-2H]-

329.128966

173.6

[M]+

308.15375142

168.9

[M]-

308.15484858

168.9

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

Norclostebol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe