PubChemLite - Prednisolone metasulfobenzoate (C28H32O9S)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=C[C@]35C)O

InChI

InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/t20-,21-,22-,24+,26-,27-,28-/m0/s1

InChIKey

WVKSUFYQOHQCMM-YGZHYJPASA-N

Compound name

3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic 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]+	545.18398	216.2
[M+Na]+	567.16592	221.7
[M+NH4]+	562.21052	223.8
[M+K]+	583.13986	214.0
[M-H]-	543.16942	214.8
[M+Na-2H]-	565.15137	219.8
[M]+	544.17615	217.1
[M]-	544.17725	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.18398

216.2

[M+Na]+

567.16592

221.7

[M+NH4]+

562.21052

223.8

[M+K]+

583.13986

214.0

[M-H]-

543.16942

214.8

[M+Na-2H]-

565.15137

219.8

[M]+

544.17615

217.1

[M]-

544.17725

217.1

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

Prednisolone metasulfobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe