Estrofurate (C24H26O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H](C3=CC2)CC[C@]4(C5=COC=C5)O)C

InChI

InChI=1S/C24H26O4/c1-15(25)28-18-4-6-19-16(13-18)3-5-21-20(19)7-10-23(2)22(21)8-11-24(23,26)17-9-12-27-14-17/h4-6,9,12-14,20,22,26H,3,7-8,10-11H2,1-2H3/t20-,22+,23+,24-/m1/s1

InChIKey

AEVUURWLDCELOV-AYVPJYCDSA-N

Compound name

[(9S,13S,14S,17S)-17-(furan-3-yl)-17-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] 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]+	379.190376	191.8
[M+Na]+	401.172318	199.0
[M-H]-	377.175824	200.2
[M+NH4]+	396.216923	212.0
[M+K]+	417.146258	194.4
[M+H-H2O]+	361.180360	185.4
[M+HCOO]-	423.181301	205.0
[M+CH3COO]-	437.196951	201.7
[M+Na-2H]-	399.157766	192.0
[M]+	378.18255142	191.7
[M]-	378.18364858	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.190376

191.8

[M+Na]+

401.172318

199.0

[M-H]-

377.175824

200.2

[M+NH4]+

396.216923

212.0

[M+K]+

417.146258

194.4

[M+H-H2O]+

361.180360

185.4

[M+HCOO]-

423.181301

205.0

[M+CH3COO]-

437.196951

201.7

[M+Na-2H]-

399.157766

192.0

[M]+

378.18255142

191.7

[M]-

378.18364858

191.7

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

Estrofurate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe