PubChemLite - Hydrocortisone aceponate (C26H36O7)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)C

InChI

InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

InChIKey

MFBMYAOAMQLLPK-FZNHGJLXSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

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]+	461.25338	208.5
[M+Na]+	483.23532	211.9
[M-H]-	459.23882	210.4
[M+NH4]+	478.27992	226.3
[M+K]+	499.20926	208.9
[M+H-H2O]+	443.24336	203.8
[M+HCOO]-	505.24430	213.6
[M+CH3COO]-	519.25995	233.4
[M+Na-2H]-	481.22077	205.8
[M]+	460.24555	207.9
[M]-	460.24665	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.25338

208.5

[M+Na]+

483.23532

211.9

[M-H]-

459.23882

210.4

[M+NH4]+

478.27992

226.3

[M+K]+

499.20926

208.9

[M+H-H2O]+

443.24336

203.8

[M+HCOO]-

505.24430

213.6

[M+CH3COO]-

519.25995

233.4

[M+Na-2H]-

481.22077

205.8

[M]+

460.24555

207.9

[M]-

460.24665

207.9

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

Hydrocortisone aceponate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe