PubChemLite - Clocortolone pivalate (C27H36ClFO5)

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@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F

InChI

InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1

InChIKey

SXYZQZLHAIHKKY-GSTUPEFVSA-N

Compound name

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[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]+	495.23082	211.9
[M+Na]+	517.21276	218.6
[M+NH4]+	512.25736	221.3
[M+K]+	533.18670	210.1
[M-H]-	493.21626	209.8
[M+Na-2H]-	515.19821	212.5
[M]+	494.22299	212.7
[M]-	494.22409	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.23082

211.9

[M+Na]+

517.21276

218.6

[M+NH4]+

512.25736

221.3

[M+K]+

533.18670

210.1

[M-H]-

493.21626

209.8

[M+Na-2H]-

515.19821

212.5

[M]+

494.22299

212.7

[M]-

494.22409

212.7

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

Clocortolone pivalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe