Chembl2111044 (C23H35NO2)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)CCC1([C@@H]2CC3=C([C@]1(CCN2C)C)C=C(C=C3)O)C

InChI

InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23?/m0/s1

InChIKey

UDNUCVYCLQJJBY-ZVTBYLAHSA-N

Compound name

1-[(1R,9S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one

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]+	358.27406	191.8
[M+Na]+	380.25600	197.1
[M-H]-	356.25950	191.4
[M+NH4]+	375.30060	209.5
[M+K]+	396.22994	191.7
[M+H-H2O]+	340.26404	184.2
[M+HCOO]-	402.26498	201.5
[M+CH3COO]-	416.28063	219.0
[M+Na-2H]-	378.24145	193.4
[M]+	357.26623	192.4
[M]-	357.26733	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.27406

191.8

[M+Na]+

380.25600

197.1

[M-H]-

356.25950

191.4

[M+NH4]+

375.30060

209.5

[M+K]+

396.22994

191.7

[M+H-H2O]+

340.26404

184.2

[M+HCOO]-

402.26498

201.5

[M+CH3COO]-

416.28063

219.0

[M+Na-2H]-

378.24145

193.4

[M]+

357.26623

192.4

[M]-

357.26733

192.4

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

Chembl2111044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe