Ns00045016 (C26H35FO6)

Structural Information

Molecular Formula

SMILES

CC12CC(C3(C(C1CCC2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=CC43C)F)O

InChI

InChI=1S/C26H35FO6/c1-22(2,3)21(31)33-14-20(30)25(32)11-9-17-18-7-6-15-12-16(28)8-10-23(15,4)26(18,27)19(29)13-24(17,25)5/h8,10,12,17-19,29,32H,6-7,9,11,13-14H2,1-5H3

InChIKey

IMMAASKKOMCWSF-UHFFFAOYSA-N

Compound name

[2-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2,2-dimethylpropanoate

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]+	463.249036	209.6
[M+Na]+	485.230978	215.7
[M-H]-	461.234484	210.0
[M+NH4]+	480.275583	229.3
[M+K]+	501.204918	211.6
[M+H-H2O]+	445.239020	205.3
[M+HCOO]-	507.239961	212.9
[M+CH3COO]-	521.255611	231.1
[M+Na-2H]-	483.216426	210.7
[M]+	462.24121142	208.0
[M]-	462.24230858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.249036

209.6

[M+Na]+

485.230978

215.7

[M-H]-

461.234484

210.0

[M+NH4]+

480.275583

229.3

[M+K]+

501.204918

211.6

[M+H-H2O]+

445.239020

205.3

[M+HCOO]-

507.239961

212.9

[M+CH3COO]-

521.255611

231.1

[M+Na-2H]-

483.216426

210.7

[M]+

462.24121142

208.0

[M]-

462.24230858

208.0

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

Ns00045016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe