PubChemLite - 510733-31-0 (C22H27N5O3)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C2=C(C=C(C1=N)C(=O)NC3CCCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H27N5O3/c1-2-30-13-7-12-27-19(23)16(21(28)24-15-8-3-4-9-15)14-17-20(27)25-18-10-5-6-11-26(18)22(17)29/h5-6,10-11,14-15,23H,2-4,7-9,12-13H2,1H3,(H,24,28)

InChIKey

PIGIPGJBDSSBGA-UHFFFAOYSA-N

Compound name

N-cyclopentyl-7-(3-ethoxypropyl)-6-imino-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]+	410.21868	197.1
[M+Na]+	432.20062	204.2
[M-H]-	408.20412	201.8
[M+NH4]+	427.24522	206.7
[M+K]+	448.17456	197.9
[M+H-H2O]+	392.20866	186.1
[M+HCOO]-	454.20960	215.4
[M+CH3COO]-	468.22525	230.2
[M+Na-2H]-	430.18607	200.0
[M]+	409.21085	199.3
[M]-	409.21195	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.21868

197.1

[M+Na]+

432.20062

204.2

[M-H]-

408.20412

201.8

[M+NH4]+

427.24522

206.7

[M+K]+

448.17456

197.9

[M+H-H2O]+

392.20866

186.1

[M+HCOO]-

454.20960

215.4

[M+CH3COO]-

468.22525

230.2

[M+Na-2H]-

430.18607

200.0

[M]+

409.21085

199.3

[M]-

409.21195

199.3

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

510733-31-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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