PubChemLite - Vamorolone (C22H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C

InChI

InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1

InChIKey

ZYTXTXAMMDTYDQ-DGEXFFLYSA-N

Compound name

(8S,10S,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

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]+	357.20604	185.3
[M+Na]+	379.18798	194.4
[M+NH4]+	374.23258	197.2
[M+K]+	395.16192	184.5
[M-H]-	355.19148	186.3
[M+Na-2H]-	377.17343	188.6
[M]+	356.19821	187.1
[M]-	356.19931	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.20604

185.3

[M+Na]+

379.18798

194.4

[M+NH4]+

374.23258

197.2

[M+K]+

395.16192

184.5

[M-H]-

355.19148

186.3

[M+Na-2H]-

377.17343

188.6

[M]+

356.19821

187.1

[M]-

356.19931

187.1

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

Vamorolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe