PubChemLite - 510761-14-5 (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5CCCO5

InChI

InChI=1S/C23H27N5O3/c24-20-17(22(29)25-15-7-2-1-3-8-15)13-18-21(28(20)14-16-9-6-12-31-16)26-19-10-4-5-11-27(19)23(18)30/h4-5,10-11,13,15-16,24H,1-3,6-9,12,14H2,(H,25,29)

InChIKey

LAVWELHESAWYDA-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-2-oxo-7-(oxolan-2-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]+	422.21868	198.6
[M+Na]+	444.20062	203.8
[M-H]-	420.20412	206.1
[M+NH4]+	439.24522	205.5
[M+K]+	460.17456	198.1
[M+H-H2O]+	404.20866	186.6
[M+HCOO]-	466.20960	212.5
[M+CH3COO]-	480.22525	205.8
[M+Na-2H]-	442.18607	200.4
[M]+	421.21085	194.9
[M]-	421.21195	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.21868

198.6

[M+Na]+

444.20062

203.8

[M-H]-

420.20412

206.1

[M+NH4]+

439.24522

205.5

[M+K]+

460.17456

198.1

[M+H-H2O]+

404.20866

186.6

[M+HCOO]-

466.20960

212.5

[M+CH3COO]-

480.22525

205.8

[M+Na-2H]-

442.18607

200.4

[M]+

421.21085

194.9

[M]-

421.21195

194.9

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

510761-14-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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