PubChemLite - 510762-87-5 (C22H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCOC)C(=O)NC4CCCC4

InChI

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

InChIKey

HBKZNSMIRXWMIZ-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-7-(3-methoxypropyl)-11-methyl-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	198.6
[M+Na]+	432.20062	206.6
[M-H]-	408.20412	203.6
[M+NH4]+	427.24522	208.5
[M+K]+	448.17456	200.2
[M+H-H2O]+	392.20866	187.9
[M+HCOO]-	454.20960	216.8
[M+CH3COO]-	468.22525	231.6
[M+Na-2H]-	430.18607	200.6
[M]+	409.21085	201.1
[M]-	409.21195	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.21868

198.6

[M+Na]+

432.20062

206.6

[M-H]-

408.20412

203.6

[M+NH4]+

427.24522

208.5

[M+K]+

448.17456

200.2

[M+H-H2O]+

392.20866

187.9

[M+HCOO]-

454.20960

216.8

[M+CH3COO]-

468.22525

231.6

[M+Na-2H]-

430.18607

200.6

[M]+

409.21085

201.1

[M]-

409.21195

201.1

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

510762-87-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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