PubChemLite - Fluocortolone pivalate (C27H37FO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)C)F

InChI

InChI=1S/C27H37FO5/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-26(18,5)23(16)20(30)12-27(17,6)22(14)21(31)13-33-24(32)25(2,3)4/h7-8,10,14,16-17,19-20,22-23,30H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,22-,23-,26+,27+/m1/s1

InChIKey

XZBJVIQXJHGUBE-HZMVJJPJSA-N

Compound name

[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate

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]+	461.26978	211.3
[M+Na]+	483.25172	217.2
[M+NH4]+	478.29632	219.1
[M+K]+	499.22566	210.9
[M-H]-	459.25522	209.2
[M+Na-2H]-	481.23717	209.8
[M]+	460.26195	211.4
[M]-	460.26305	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.26978

211.3

[M+Na]+

483.25172

217.2

[M+NH4]+

478.29632

219.1

[M+K]+

499.22566

210.9

[M-H]-

459.25522

209.2

[M+Na-2H]-

481.23717

209.8

[M]+

460.26195

211.4

[M]-

460.26305

211.4

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

Fluocortolone pivalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe