PubChemLite - Hydrocortisone 3-(o-carboxymethyl)oxime (C23H33NO7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC/C(=N\OCC(=O)O)/C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

InChI

InChI=1S/C23H33NO7/c1-21-7-5-14(24-31-12-19(28)29)9-13(21)3-4-15-16-6-8-23(30,18(27)11-25)22(16,2)10-17(26)20(15)21/h9,15-17,20,25-26,30H,3-8,10-12H2,1-2H3,(H,28,29)/b24-14+/t15-,16-,17-,20+,21-,22-,23-/m0/s1

InChIKey

WXAWNCDYPXVODT-ZAKIEOBNSA-N

Compound name

2-[(E)-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic 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]+	436.23298	199.8
[M+Na]+	458.21492	202.9
[M-H]-	434.21842	199.4
[M+NH4]+	453.25952	217.1
[M+K]+	474.18886	199.3
[M+H-H2O]+	418.22296	195.7
[M+HCOO]-	480.22390	204.8
[M+CH3COO]-	494.23955	226.6
[M+Na-2H]-	456.20037	200.0
[M]+	435.22515	195.9
[M]-	435.22625	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.23298

199.8

[M+Na]+

458.21492

202.9

[M-H]-

434.21842

199.4

[M+NH4]+

453.25952

217.1

[M+K]+

474.18886

199.3

[M+H-H2O]+

418.22296

195.7

[M+HCOO]-

480.22390

204.8

[M+CH3COO]-

494.23955

226.6

[M+Na-2H]-

456.20037

200.0

[M]+

435.22515

195.9

[M]-

435.22625

195.9

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

Hydrocortisone 3-(o-carboxymethyl)oxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe