PubChemLite - K1qbd46ykr (C22H26ClFO3)

Structural Information

Molecular Formula

SMILES

CC1=C([C@]2(C[C@@H]([C@]3([C@H]([C@@H]2C1)CCC4=CC(=O)C=C[C@@]43C)F)O)C)C(=O)CCl

InChI

InChI=1S/C22H26ClFO3/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,24)18(27)10-20(16,2)19(12)17(26)11-23/h6-7,9,15-16,18,27H,4-5,8,10-11H2,1-3H3/t15-,16-,18-,20-,21-,22-/m0/s1

InChIKey

YWRGNRUKHBYFTD-QEYSUVLUSA-N

Compound name

(8S,9R,10S,11S,13S,14S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15-hexahydro-6H-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]+	393.16274	190.5
[M+Na]+	415.14468	200.5
[M-H]-	391.14818	193.6
[M+NH4]+	410.18928	213.4
[M+K]+	431.11862	192.6
[M+H-H2O]+	375.15272	185.1
[M+HCOO]-	437.15366	196.1
[M+CH3COO]-	451.16931	220.2
[M+Na-2H]-	413.13013	190.3
[M]+	392.15491	189.8
[M]-	392.15601	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.16274

190.5

[M+Na]+

415.14468

200.5

[M-H]-

391.14818

193.6

[M+NH4]+

410.18928

213.4

[M+K]+

431.11862

192.6

[M+H-H2O]+

375.15272

185.1

[M+HCOO]-

437.15366

196.1

[M+CH3COO]-

451.16931

220.2

[M+Na-2H]-

413.13013

190.3

[M]+

392.15491

189.8

[M]-

392.15601

189.8

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

K1qbd46ykr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe