PubChemLite - 618383-72-5 (C25H27N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)C(=O)NCCC4=CC=CC=C4

InChI

InChI=1S/C25H27N5O4/c1-17-6-5-11-30-22(17)28-23-20(25(30)33)16-19(21(26)29(23)12-14-34-15-13-31)24(32)27-10-9-18-7-3-2-4-8-18/h2-8,11,16,26,31H,9-10,12-15H2,1H3,(H,27,32)

InChIKey

HMIAGVLSMCKVRG-UHFFFAOYSA-N

Compound name

7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(2-phenylethyl)-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]+	462.21358	212.5
[M+Na]+	484.19552	220.4
[M-H]-	460.19902	216.0
[M+NH4]+	479.24012	217.4
[M+K]+	500.16946	213.1
[M+H-H2O]+	444.20356	200.1
[M+HCOO]-	506.20450	230.0
[M+CH3COO]-	520.22015	240.1
[M+Na-2H]-	482.18097	217.7
[M]+	461.20575	217.3
[M]-	461.20685	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.21358

212.5

[M+Na]+

484.19552

220.4

[M-H]-

460.19902

216.0

[M+NH4]+

479.24012

217.4

[M+K]+

500.16946

213.1

[M+H-H2O]+

444.20356

200.1

[M+HCOO]-

506.20450

230.0

[M+CH3COO]-

520.22015

240.1

[M+Na-2H]-

482.18097

217.7

[M]+

461.20575

217.3

[M]-

461.20685

217.3

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

618383-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe