PubChemLite - 1880-61-1 (C20H25FO3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2(C1=O)C)O)F)C

InChI

InChI=1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+/m1/s1

InChIKey

IZLVPOBNINIXJM-FETOPEPRSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

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]+	333.18605	177.4
[M+Na]+	355.16799	186.8
[M-H]-	331.17149	180.6
[M+NH4]+	350.21259	201.8
[M+K]+	371.14193	180.3
[M+H-H2O]+	315.17603	171.2
[M+HCOO]-	377.17697	187.4
[M+CH3COO]-	391.19262	187.5
[M+Na-2H]-	353.15344	178.7
[M]+	332.17822	172.9
[M]-	332.17932	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.18605

177.4

[M+Na]+

355.16799

186.8

[M-H]-

331.17149

180.6

[M+NH4]+

350.21259

201.8

[M+K]+

371.14193

180.3

[M+H-H2O]+

315.17603

171.2

[M+HCOO]-

377.17697

187.4

[M+CH3COO]-

391.19262

187.5

[M+Na-2H]-

353.15344

178.7

[M]+

332.17822

172.9

[M]-

332.17932

172.9

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

1880-61-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe