PubChemLite - 618410-29-0 (C25H27N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27N5O4/c1-16-7-6-10-30-22(16)28-23-20(25(30)33)15-19(21(26)29(23)11-13-34-14-12-31)24(32)27-17(2)18-8-4-3-5-9-18/h3-10,15,17,26,31H,11-14H2,1-2H3,(H,27,32)

InChIKey

PEXYGTGBKFPLPU-UHFFFAOYSA-N

Compound name

7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-2-oxo-N-(1-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	220.0
[M-H]-	460.19902	216.1
[M+NH4]+	479.24012	217.3
[M+K]+	500.16946	213.4
[M+H-H2O]+	444.20356	200.4
[M+HCOO]-	506.20450	229.0
[M+CH3COO]-	520.22015	241.0
[M+Na-2H]-	482.18097	216.7
[M]+	461.20575	216.7
[M]-	461.20685	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.21358

212.5

[M+Na]+

484.19552

220.0

[M-H]-

460.19902

216.1

[M+NH4]+

479.24012

217.3

[M+K]+

500.16946

213.4

[M+H-H2O]+

444.20356

200.4

[M+HCOO]-

506.20450

229.0

[M+CH3COO]-

520.22015

241.0

[M+Na-2H]-

482.18097

216.7

[M]+

461.20575

216.7

[M]-

461.20685

216.7

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

618410-29-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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