PubChemLite - Anecortave (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

InChI

InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11,15,17,22,25H,3-5,7-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1

InChIKey

BCFCRXOJOFDUMZ-ONKRVSLGSA-N

Compound name

(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-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]+	345.20604	184.1
[M+Na]+	367.18798	190.3
[M-H]-	343.19148	186.2
[M+NH4]+	362.23258	206.6
[M+K]+	383.16192	184.5
[M+H-H2O]+	327.19602	178.7
[M+HCOO]-	389.19696	192.4
[M+CH3COO]-	403.21261	209.1
[M+Na-2H]-	365.17343	185.3
[M]+	344.19821	179.4
[M]-	344.19931	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

184.1

[M+Na]+

367.18798

190.3

[M-H]-

343.19148

186.2

[M+NH4]+

362.23258

206.6

[M+K]+

383.16192

184.5

[M+H-H2O]+

327.19602

178.7

[M+HCOO]-

389.19696

192.4

[M+CH3COO]-

403.21261

209.1

[M+Na-2H]-

365.17343

185.3

[M]+

344.19821

179.4

[M]-

344.19931

179.4

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

Anecortave

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe