PubChemLite - Dexamethasone pivalate (C27H37FO6)

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)C(C)(C)C)O)C)O)F)C

InChI

InChI=1S/C27H37FO6/c1-15-11-19-18-8-7-16-12-17(29)9-10-24(16,5)26(18,28)20(30)13-25(19,6)27(15,33)21(31)14-34-22(32)23(2,3)4/h9-10,12,15,18-20,30,33H,7-8,11,13-14H2,1-6H3/t15-,18+,19+,20+,24+,25+,26+,27+/m1/s1

InChIKey

XMQRFWOHEPJZPS-JHUFMRCFSA-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] 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]+	477.26470	208.5
[M+Na]+	499.24664	213.1
[M+NH4]+	494.29124	218.0
[M+K]+	515.22058	204.5
[M-H]-	475.25014	205.3
[M+Na-2H]-	497.23209	209.9
[M]+	476.25687	208.4
[M]-	476.25797	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.26470

208.5

[M+Na]+

499.24664

213.1

[M+NH4]+

494.29124

218.0

[M+K]+

515.22058

204.5

[M-H]-

475.25014

205.3

[M+Na-2H]-

497.23209

209.9

[M]+

476.25687

208.4

[M]-

476.25797

208.4

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

Dexamethasone pivalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe