Azastene (C23H33NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC=C4[C@@]3(CC5=C(C4(C)C)ON=C5)C

InChI

InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t15-,16+,17+,21-,22+,23+/m1/s1

InChIKey

AXLOCHLTNQDFFS-BESJYZOMSA-N

Compound name

(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-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]+	356.25841	187.3
[M+Na]+	378.24035	196.7
[M-H]-	354.24385	191.9
[M+NH4]+	373.28495	212.6
[M+K]+	394.21429	190.4
[M+H-H2O]+	338.24839	180.0
[M+HCOO]-	400.24933	195.2
[M+CH3COO]-	414.26498	196.9
[M+Na-2H]-	376.22580	188.4
[M]+	355.25058	185.5
[M]-	355.25168	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.25841

187.3

[M+Na]+

378.24035

196.7

[M-H]-

354.24385

191.9

[M+NH4]+

373.28495

212.6

[M+K]+

394.21429

190.4

[M+H-H2O]+

338.24839

180.0

[M+HCOO]-

400.24933

195.2

[M+CH3COO]-

414.26498

196.9

[M+Na-2H]-

376.22580

188.4

[M]+

355.25058

185.5

[M]-

355.25168

185.5

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

Azastene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe