PubChemLite - 21-o-acetyl dexamethasone 9,11-epoxide (C24H30O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C

InChI

InChI=1S/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h7-8,10,13,17-18,20,28H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,20+,21+,22+,23+,24-/m1/s1

InChIKey

MONKXVNQUJNHLQ-WMHQAVGRSA-N

Compound name

[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate

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]+	415.21150	197.2
[M+Na]+	437.19344	207.4
[M+NH4]+	432.23804	210.1
[M+K]+	453.16738	198.6
[M-H]-	413.19694	206.6
[M+Na-2H]-	435.17889	202.7
[M]+	414.20367	203.1
[M]-	414.20477	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21150

197.2

[M+Na]+

437.19344

207.4

[M+NH4]+

432.23804

210.1

[M+K]+

453.16738

198.6

[M-H]-

413.19694

206.6

[M+Na-2H]-

435.17889

202.7

[M]+

414.20367

203.1

[M]-

414.20477

203.1

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

21-o-acetyl dexamethasone 9,11-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe