PubChemLite - M40401 (C23H39N5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=NC(=CC=C2)[C@@H](N[C@@H]3CCCC[C@H]3NCCN[C@@H]4CCCC[C@H]4N1)C

InChI

InChI=1S/C23H39N5/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3/t16-,17-,20+,21+,22+,23+/m0/s1

InChIKey

KTPFAQJXCSBAHF-RRJVNCKPSA-N

Compound name

(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene

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]+	386.32784	201.4
[M+Na]+	408.30978	200.9
[M-H]-	384.31328	190.0
[M+NH4]+	403.35438	203.3
[M+K]+	424.28372	192.3
[M+H-H2O]+	368.31782	193.0
[M+HCOO]-	430.31876	194.7
[M+CH3COO]-	444.33441	201.0
[M+Na-2H]-	406.29523	198.7
[M]+	385.32001	180.7
[M]-	385.32111	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.32784

201.4

[M+Na]+

408.30978

200.9

[M-H]-

384.31328

190.0

[M+NH4]+

403.35438

203.3

[M+K]+

424.28372

192.3

[M+H-H2O]+

368.31782

193.0

[M+HCOO]-

430.31876

194.7

[M+CH3COO]-

444.33441

201.0

[M+Na-2H]-

406.29523

198.7

[M]+

385.32001

180.7

[M]-

385.32111

180.7

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

M40401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe