PubChemLite - 618077-81-9 (C26H35N7O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCN4CCOCC4)C(=O)NCCN5CCOCC5

InChI

InChI=1S/C26H35N7O4/c1-19-4-2-7-33-23(19)29-24-21(26(33)35)18-20(25(34)28-5-9-31-12-16-37-17-13-31)22(27)32(24)8-3-6-30-10-14-36-15-11-30/h2,4,7,18,27H,3,5-6,8-17H2,1H3,(H,28,34)

InChIKey

OGSLNTFMYHJYMI-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-7-(3-morpholin-4-ylpropyl)-2-oxo-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]+	510.28233	228.8
[M+Na]+	532.26427	232.6
[M-H]-	508.26777	233.0
[M+NH4]+	527.30887	225.9
[M+K]+	548.23821	227.0
[M+H-H2O]+	492.27231	213.2
[M+HCOO]-	554.27325	235.3
[M+CH3COO]-	568.28890	232.0
[M+Na-2H]-	530.24972	230.1
[M]+	509.27450	226.6
[M]-	509.27560	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28233

228.8

[M+Na]+

532.26427

232.6

[M-H]-

508.26777

233.0

[M+NH4]+

527.30887

225.9

[M+K]+

548.23821

227.0

[M+H-H2O]+

492.27231

213.2

[M+HCOO]-

554.27325

235.3

[M+CH3COO]-

568.28890

232.0

[M+Na-2H]-

530.24972

230.1

[M]+

509.27450

226.6

[M]-

509.27560

226.6

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

618077-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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