Einecs 262-225-2 (C20H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC5=C(C[C@]34C)C=NO5

InChI

InChI=1S/C20H27NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-21-23-17)10-20(13,16)2/h9,11,14-16,18,22H,3-8,10H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1

InChIKey

DYZKECRYCBBYFI-GJCUDGATSA-N

Compound name

(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-oxa-6-azapentacyclo[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]+	314.211476	176.3
[M+Na]+	336.193418	183.6
[M-H]-	312.196924	180.4
[M+NH4]+	331.238023	199.1
[M+K]+	352.167358	178.0
[M+H-H2O]+	296.201460	169.3
[M+HCOO]-	358.202401	185.4
[M+CH3COO]-	372.218051	185.9
[M+Na-2H]-	334.178866	177.2
[M]+	313.20365142	172.1
[M]-	313.20474858	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.211476

176.3

[M+Na]+

336.193418

183.6

[M-H]-

312.196924

180.4

[M+NH4]+

331.238023

199.1

[M+K]+

352.167358

178.0

[M+H-H2O]+

296.201460

169.3

[M+HCOO]-

358.202401

185.4

[M+CH3COO]-

372.218051

185.9

[M+Na-2H]-

334.178866

177.2

[M]+

313.20365142

172.1

[M]-

313.20474858

172.1

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

Einecs 262-225-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe