Isoazitine (C20H29NO)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)CN=C2

InChI

InChI=1S/C20H29NO/c1-13-14-4-8-19(17(13)22)9-5-15-18(2)6-3-7-20(15,12-21-11-18)16(19)10-14/h11,14-17,22H,1,3-10,12H2,2H3/t14-,15+,16+,17+,18-,19-,20-/m0/s1

InChIKey

JBCDJAULWLARPB-YQXKYMSPSA-N

Compound name

(1S,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-12-en-6-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]+	300.232176	170.8
[M+Na]+	322.214118	172.9
[M-H]-	298.217624	167.4
[M+NH4]+	317.258723	194.4
[M+K]+	338.188058	166.0
[M+H-H2O]+	282.222160	158.3
[M+HCOO]-	344.223101	169.5
[M+CH3COO]-	358.238751	176.5
[M+Na-2H]-	320.199566	177.3
[M]+	299.22435142	163.3
[M]-	299.22544858	163.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.232176

170.8

[M+Na]+

322.214118

172.9

[M-H]-

298.217624

167.4

[M+NH4]+

317.258723

194.4

[M+K]+

338.188058

166.0

[M+H-H2O]+

282.222160

158.3

[M+HCOO]-

344.223101

169.5

[M+CH3COO]-

358.238751

176.5

[M+Na-2H]-

320.199566

177.3

[M]+

299.22435142

163.3

[M]-

299.22544858

163.3

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

Isoazitine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe