PubChemLite - Dexamethasone isonicotinate (C28H32FNO6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)C

InChI

InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1

InChIKey

BQTXJHAJMDGOFI-NJLPOHDGSA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-4-carboxylate

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]+	498.22865	218.2
[M+Na]+	520.21059	224.8
[M-H]-	496.21409	220.9
[M+NH4]+	515.25519	234.4
[M+K]+	536.18453	219.7
[M+H-H2O]+	480.21863	209.0
[M+HCOO]-	542.21957	222.4
[M+CH3COO]-	556.23522	237.3
[M+Na-2H]-	518.19604	217.2
[M]+	497.22082	215.9
[M]-	497.22192	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.22865

218.2

[M+Na]+

520.21059

224.8

[M-H]-

496.21409

220.9

[M+NH4]+

515.25519

234.4

[M+K]+

536.18453

219.7

[M+H-H2O]+

480.21863

209.0

[M+HCOO]-

542.21957

222.4

[M+CH3COO]-

556.23522

237.3

[M+Na-2H]-

518.19604

217.2

[M]+

497.22082

215.9

[M]-

497.22192

215.9

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

Dexamethasone isonicotinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe