PubChemLite - Dichlorisone (C21H26Cl2O4)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)Cl)Cl

InChI

InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

InChIKey

CZJXBZPJABCCRQ-BULBTXNYSA-N

Compound name

(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[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]+	413.12810	190.7
[M+Na]+	435.11004	200.3
[M-H]-	411.11354	193.1
[M+NH4]+	430.15464	214.1
[M+K]+	451.08398	192.1
[M+H-H2O]+	395.11808	188.0
[M+HCOO]-	457.11902	190.5
[M+CH3COO]-	471.13467	199.3
[M+Na-2H]-	433.09549	192.2
[M]+	412.12027	190.7
[M]-	412.12137	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.12810

190.7

[M+Na]+

435.11004

200.3

[M-H]-

411.11354

193.1

[M+NH4]+

430.15464

214.1

[M+K]+

451.08398

192.1

[M+H-H2O]+

395.11808

188.0

[M+HCOO]-

457.11902

190.5

[M+CH3COO]-

471.13467

199.3

[M+Na-2H]-

433.09549

192.2

[M]+

412.12027

190.7

[M]-

412.12137

190.7

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

Dichlorisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe