Nivacortol (C28H31FN2O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NN5C6=CC=C(C=C6)F

InChI

InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24+,26+,27+,28+/m1/s1

InChIKey

ZQLOAGFNRKBEAJ-BDPSOKNUSA-N

Compound name

(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

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]+	431.249306	208.9
[M+Na]+	453.231248	222.1
[M-H]-	429.234754	210.7
[M+NH4]+	448.275853	226.3
[M+K]+	469.205188	203.4
[M+H-H2O]+	413.239290	191.8
[M+HCOO]-	475.240231	211.2
[M+CH3COO]-	489.255881	214.4
[M+Na-2H]-	451.216696	204.7
[M]+	430.24148142	198.2
[M]-	430.24257858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.249306

208.9

[M+Na]+

453.231248

222.1

[M-H]-

429.234754

210.7

[M+NH4]+

448.275853

226.3

[M+K]+

469.205188

203.4

[M+H-H2O]+

413.239290

191.8

[M+HCOO]-

475.240231

211.2

[M+CH3COO]-

489.255881

214.4

[M+Na-2H]-

451.216696

204.7

[M]+

430.24148142

198.2

[M]-

430.24257858

198.2

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

Nivacortol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe