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	211.8
[M+Na]+	499.24664	218.2
[M-H]-	475.25014	212.3
[M+NH4]+	494.29124	231.2
[M+K]+	515.22058	214.2
[M+H-H2O]+	459.25468	207.9
[M+HCOO]-	521.25562	214.7
[M+CH3COO]-	535.27127	235.3
[M+Na-2H]-	497.23209	212.2
[M]+	476.25687	210.9
[M]-	476.25797	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.26470

211.8

[M+Na]+

499.24664

218.2

[M-H]-

475.25014

212.3

[M+NH4]+

494.29124

231.2

[M+K]+

515.22058

214.2

[M+H-H2O]+

459.25468

207.9

[M+HCOO]-

521.25562

214.7

[M+CH3COO]-

535.27127

235.3

[M+Na-2H]-

497.23209

212.2

[M]+

476.25687

210.9

[M]-

476.25797

210.9

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