PubChemLite - Fluocortin butyl (C26H35FO5)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)F)O)C)C

InChI

InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1

InChIKey

XWTIDFOGTCVGQB-FHIVUSPVSA-N

Compound name

butyl 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-oxoacetate

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]+	447.25414	209.9
[M+Na]+	469.23608	216.4
[M+NH4]+	464.28068	218.0
[M+K]+	485.21002	208.8
[M-H]-	445.23958	208.4
[M+Na-2H]-	467.22153	208.3
[M]+	446.24631	210.2
[M]-	446.24741	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.25414

209.9

[M+Na]+

469.23608

216.4

[M+NH4]+

464.28068

218.0

[M+K]+

485.21002

208.8

[M-H]-

445.23958

208.4

[M+Na-2H]-

467.22153

208.3

[M]+

446.24631

210.2

[M]-

446.24741

210.2

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

Fluocortin butyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe