PubChemLite - 4202-98-6 (C21H27ClO2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C

InChI

InChI=1S/C21H27ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10-11,14-17H,4-9H2,1-3H3/t14-,15+,16-,17-,20+,21+/m0/s1

InChIKey

HSPLPABFDZTFJB-HGUQNLGYSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-acetyl-6-chloro-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	347.17723	184.1
[M+Na]+	369.15917	191.8
[M-H]-	345.16267	188.9
[M+NH4]+	364.20377	207.2
[M+K]+	385.13311	184.5
[M+H-H2O]+	329.16721	178.7
[M+HCOO]-	391.16815	190.8
[M+CH3COO]-	405.18380	193.7
[M+Na-2H]-	367.14462	183.0
[M]+	346.16940	181.7
[M]-	346.17050	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.17723

184.1

[M+Na]+

369.15917

191.8

[M-H]-

345.16267

188.9

[M+NH4]+

364.20377

207.2

[M+K]+

385.13311

184.5

[M+H-H2O]+

329.16721

178.7

[M+HCOO]-

391.16815

190.8

[M+CH3COO]-

405.18380

193.7

[M+Na-2H]-

367.14462

183.0

[M]+

346.16940

181.7

[M]-

346.17050

181.7

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

4202-98-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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