57808-78-3 (C25H28BrFO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@H](C4=CC(=O)C(=C[C@]34C)Br)F)C)OC(=O)C

InChI

InChI=1S/C25H28BrFO6/c1-13(28)32-12-22(31)25(33-14(2)29)8-6-17-15-9-20(27)18-10-21(30)19(26)11-23(18,3)16(15)5-7-24(17,25)4/h5,10-11,15,17,20H,6-9,12H2,1-4H3/t15-,17+,20-,23-,24+,25+/m1/s1

InChIKey

MCBUGZFLZRBBKP-GZVJLHMWSA-N

Compound name

[2-[(6R,8S,10R,13S,14S,17R)-17-acetyloxy-2-bromo-6-fluoro-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-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]+	523.112626	213.4
[M+Na]+	545.094568	222.7
[M-H]-	521.098074	219.1
[M+NH4]+	540.139173	233.3
[M+K]+	561.068508	212.2
[M+H-H2O]+	505.102610	213.8
[M+HCOO]-	567.103551	220.4
[M+CH3COO]-	581.119201	239.5
[M+Na-2H]-	543.080016	212.5
[M]+	522.10480142	233.1
[M]-	522.10589858	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.112626

213.4

[M+Na]+

545.094568

222.7

[M-H]-

521.098074

219.1

[M+NH4]+

540.139173

233.3

[M+K]+

561.068508

212.2

[M+H-H2O]+

505.102610

213.8

[M+HCOO]-

567.103551

220.4

[M+CH3COO]-

581.119201

239.5

[M+Na-2H]-

543.080016

212.5

[M]+

522.10480142

233.1

[M]-

522.10589858

233.1

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

57808-78-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe