Prednisolamate (C27H39NO6)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O

InChI

InChI=1S/C27H39NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h9,11,13,19-21,24,30,33H,5-8,10,12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

InChIKey

ILZSJEITWDWIRX-FOMYWIRZSA-N

Compound name

[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-oxoethyl] 2-(diethylamino)acetate

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]+	474.285016	212.4
[M+Na]+	496.266958	215.3
[M-H]-	472.270464	214.4
[M+NH4]+	491.311563	229.6
[M+K]+	512.240898	212.2
[M+H-H2O]+	456.275000	207.2
[M+HCOO]-	518.275941	219.4
[M+CH3COO]-	532.291591	240.1
[M+Na-2H]-	494.252406	210.6
[M]+	473.27719142	212.2
[M]-	473.27828858	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.285016

212.4

[M+Na]+

496.266958

215.3

[M-H]-

472.270464

214.4

[M+NH4]+

491.311563

229.6

[M+K]+

512.240898

212.2

[M+H-H2O]+

456.275000

207.2

[M+HCOO]-

518.275941

219.4

[M+CH3COO]-

532.291591

240.1

[M+Na-2H]-

494.252406

210.6

[M]+

473.27719142

212.2

[M]-

473.27828858

212.2

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

Prednisolamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe