Ns00058917 (C22H27FO5)

Structural Information

Molecular Formula

SMILES

CC12CCC(C1(CC(C3C2CC(C4=CC(=O)C=CC34C)F)O)C)C(=O)C(=O)O

InChI

InChI=1S/C22H27FO5/c1-20-6-4-11(24)8-13(20)15(23)9-14-17(20)16(25)10-22(3)12(18(26)19(27)28)5-7-21(14,22)2/h4,6,8,12,14-17,25H,5,7,9-10H2,1-3H3,(H,27,28)

InChIKey

ZDWSAXWYHQOJNF-UHFFFAOYSA-N

Compound name

2-(6-fluoro-11-hydroxy-10,13,14-trimethyl-3-oxo-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoacetic acid

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]+	391.191546	190.4
[M+Na]+	413.173488	197.6
[M-H]-	389.176994	191.6
[M+NH4]+	408.218093	211.2
[M+K]+	429.147428	192.4
[M+H-H2O]+	373.181530	185.4
[M+HCOO]-	435.182471	196.5
[M+CH3COO]-	449.198121	219.8
[M+Na-2H]-	411.158936	189.1
[M]+	390.18372142	186.1
[M]-	390.18481858	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.191546

190.4

[M+Na]+

413.173488

197.6

[M-H]-

389.176994

191.6

[M+NH4]+

408.218093

211.2

[M+K]+

429.147428

192.4

[M+H-H2O]+

373.181530

185.4

[M+HCOO]-

435.182471

196.5

[M+CH3COO]-

449.198121

219.8

[M+Na-2H]-

411.158936

189.1

[M]+

390.18372142

186.1

[M]-

390.18481858

186.1

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

Ns00058917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe