11-dehydrodexamethasone (C22H27FO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3(C(=O)C[C@@]2([C@]1(C(=O)CO)O)C)F)C

InChI

InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-16,24,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19+,20+,21+,22+/m1/s1

InChIKey

RQGQBZQDYVUXCW-RLMYIHAOSA-N

Compound name

(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione

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]+	391.191546	189.3
[M+Na]+	413.173488	198.2
[M-H]-	389.176994	190.8
[M+NH4]+	408.218093	212.2
[M+K]+	429.147428	192.3
[M+H-H2O]+	373.181530	184.2
[M+HCOO]-	435.182471	196.4
[M+CH3COO]-	449.198121	218.6
[M+Na-2H]-	411.158936	190.5
[M]+	390.18372142	186.3
[M]-	390.18481858	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.191546

189.3

[M+Na]+

413.173488

198.2

[M-H]-

389.176994

190.8

[M+NH4]+

408.218093

212.2

[M+K]+

429.147428

192.3

[M+H-H2O]+

373.181530

184.2

[M+HCOO]-

435.182471

196.4

[M+CH3COO]-

449.198121

218.6

[M+Na-2H]-

411.158936

190.5

[M]+

390.18372142

186.3

[M]-

390.18481858

186.3

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

11-dehydrodexamethasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe