PubChemLite - 510761-79-2 (C25H27N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27N7O3/c26-22-19(24(33)28-17-18-5-3-7-27-16-18)15-20-23(29-21-6-1-2-9-31(21)25(20)34)32(22)10-4-8-30-11-13-35-14-12-30/h1-3,5-7,9,15-16,26H,4,8,10-14,17H2,(H,28,33)

InChIKey

VAAOSAARSJRKSX-UHFFFAOYSA-N

Compound name

6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-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]+	474.22481	215.7
[M+Na]+	496.20675	222.0
[M-H]-	472.21025	220.4
[M+NH4]+	491.25135	215.6
[M+K]+	512.18069	214.4
[M+H-H2O]+	456.21479	200.5
[M+HCOO]-	518.21573	227.6
[M+CH3COO]-	532.23138	220.8
[M+Na-2H]-	494.19220	221.6
[M]+	473.21698	215.0
[M]-	473.21808	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22481

215.7

[M+Na]+

496.20675

222.0

[M-H]-

472.21025

220.4

[M+NH4]+

491.25135

215.6

[M+K]+

512.18069

214.4

[M+H-H2O]+

456.21479

200.5

[M+HCOO]-

518.21573

227.6

[M+CH3COO]-

532.23138

220.8

[M+Na-2H]-

494.19220

221.6

[M]+

473.21698

215.0

[M]-

473.21808

215.0

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

510761-79-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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