PubChemLite - Hydrocortisone hemisuccinate (C25H34O8)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O

InChI

InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1

InChIKey

VWQWXZAWFPZJDA-CGVGKPPMSA-N

Compound name

4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

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]+	463.23265	207.6
[M+Na]+	485.21459	210.3
[M-H]-	461.21809	206.9
[M+NH4]+	480.25919	223.8
[M+K]+	501.18853	207.0
[M+H-H2O]+	445.22263	203.9
[M+HCOO]-	507.22357	210.1
[M+CH3COO]-	521.23922	229.6
[M+Na-2H]-	483.20004	205.3
[M]+	462.22482	205.0
[M]-	462.22592	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23265

207.6

[M+Na]+

485.21459

210.3

[M-H]-

461.21809

206.9

[M+NH4]+

480.25919

223.8

[M+K]+

501.18853

207.0

[M+H-H2O]+

445.22263

203.9

[M+HCOO]-

507.22357

210.1

[M+CH3COO]-

521.23922

229.6

[M+Na-2H]-

483.20004

205.3

[M]+

462.22482

205.0

[M]-

462.22592

205.0

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

Hydrocortisone hemisuccinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe