618383-68-9 (C22H27N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)C(=O)NCC4CCCO4

InChI

InChI=1S/C22H27N5O5/c1-14-4-2-6-27-19(14)25-20-17(22(27)30)12-16(18(23)26(20)7-10-31-11-8-28)21(29)24-13-15-5-3-9-32-15/h2,4,6,12,15,23,28H,3,5,7-11,13H2,1H3,(H,24,29)

InChIKey

QFDZSQLSNWZUBF-UHFFFAOYSA-N

Compound name

7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	442.208506	204.5
[M+Na]+	464.190448	211.7
[M-H]-	440.193954	208.9
[M+NH4]+	459.235053	210.9
[M+K]+	480.164388	207.1
[M+H-H2O]+	424.198490	193.9
[M+HCOO]-	486.199431	220.6
[M+CH3COO]-	500.215081	234.5
[M+Na-2H]-	462.175896	206.9
[M]+	441.20068142	208.7
[M]-	441.20177858	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.208506

204.5

[M+Na]+

464.190448

211.7

[M-H]-

440.193954

208.9

[M+NH4]+

459.235053

210.9

[M+K]+

480.164388

207.1

[M+H-H2O]+

424.198490

193.9

[M+HCOO]-

486.199431

220.6

[M+CH3COO]-

500.215081

234.5

[M+Na-2H]-

462.175896

206.9

[M]+

441.20068142

208.7

[M]-

441.20177858

208.7

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

618383-68-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe