PubChemLite - 510761-78-1 (C26H28N6O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCN2C3=C(C=C(C2=N)C(=O)NCC4=CC=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C26H28N6O3/c27-23-20(25(33)28-18-19-7-2-1-3-8-19)17-21-24(29-22-9-4-5-11-31(22)26(21)34)32(23)12-6-10-30-13-15-35-16-14-30/h1-5,7-9,11,17,27H,6,10,12-16,18H2,(H,28,33)

InChIKey

DGGQFDVISLXJPQ-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-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]+	473.22958	215.5
[M+Na]+	495.21152	221.2
[M-H]-	471.21502	221.2
[M+NH4]+	490.25612	216.7
[M+K]+	511.18546	214.0
[M+H-H2O]+	455.21956	200.6
[M+HCOO]-	517.22050	228.4
[M+CH3COO]-	531.23615	220.9
[M+Na-2H]-	493.19697	220.7
[M]+	472.22175	214.6
[M]-	472.22285	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.22958

215.5

[M+Na]+

495.21152

221.2

[M-H]-

471.21502

221.2

[M+NH4]+

490.25612

216.7

[M+K]+

511.18546

214.0

[M+H-H2O]+

455.21956

200.6

[M+HCOO]-

517.22050

228.4

[M+CH3COO]-

531.23615

220.9

[M+Na-2H]-

493.19697

220.7

[M]+

472.22175

214.6

[M]-

472.22285

214.6

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

510761-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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