PubChemLite - 28032-00-0 (C20H30N2O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C

InChI

InChI=1S/C20H30N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h11,13-16,18,23H,3-10H2,1-2H3,(H,21,22)/t13-,14-,15-,16-,18-,19-,20-/m0/s1

InChIKey

GZCJWTCFQKPYQN-YNZDMMAESA-N

Compound name

(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-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]+	315.24308	181.1
[M+Na]+	337.22502	186.8
[M-H]-	313.22852	181.4
[M+NH4]+	332.26962	202.9
[M+K]+	353.19896	179.0
[M+H-H2O]+	297.23306	172.9
[M+HCOO]-	359.23400	186.6
[M+CH3COO]-	373.24965	188.6
[M+Na-2H]-	335.21047	179.5
[M]+	314.23525	172.2
[M]-	314.23635	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.24308

181.1

[M+Na]+

337.22502

186.8

[M-H]-

313.22852

181.4

[M+NH4]+

332.26962

202.9

[M+K]+

353.19896

179.0

[M+H-H2O]+

297.23306

172.9

[M+HCOO]-

359.23400

186.6

[M+CH3COO]-

373.24965

188.6

[M+Na-2H]-

335.21047

179.5

[M]+

314.23525

172.2

[M]-

314.23635

172.2

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

28032-00-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe