PubChemLite - Anecortave acetate (C23H30O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)O

InChI

InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1

InChIKey

YUWPMEXLKGOSBF-GACAOOTBSA-N

Compound name

[2-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	387.21660	193.2
[M+Na]+	409.19854	200.4
[M+NH4]+	404.24314	204.2
[M+K]+	425.17248	191.3
[M-H]-	385.20204	193.3
[M+Na-2H]-	407.18399	195.4
[M]+	386.20877	194.4
[M]-	386.20987	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

193.2

[M+Na]+

409.19854

200.4

[M+NH4]+

404.24314

204.2

[M+K]+

425.17248

191.3

[M-H]-

385.20204

193.3

[M+Na-2H]-

407.18399

195.4

[M]+

386.20877

194.4

[M]-

386.20987

194.4

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

Anecortave acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe