PubChemLite - 510761-86-1 (C26H34N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCN4CCOCC4)C(=O)NC5CCCCC5

InChI

InChI=1S/C26H34N6O3/c1-18-7-5-11-32-23(18)29-24-21(26(32)34)17-20(25(33)28-19-8-3-2-4-9-19)22(27)31(24)12-6-10-30-13-15-35-16-14-30/h5,7,11,17,19,27H,2-4,6,8-10,12-16H2,1H3,(H,28,33)

InChIKey

BYPCFSSOHOLOCZ-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-11-methyl-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]+	479.27651	219.1
[M+Na]+	501.25845	222.9
[M-H]-	477.26195	224.0
[M+NH4]+	496.30305	220.2
[M+K]+	517.23239	216.2
[M+H-H2O]+	461.26649	204.4
[M+HCOO]-	523.26743	227.9
[M+CH3COO]-	537.28308	223.3
[M+Na-2H]-	499.24390	220.5
[M]+	478.26868	214.6
[M]-	478.26978	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.27651

219.1

[M+Na]+

501.25845

222.9

[M-H]-

477.26195

224.0

[M+NH4]+

496.30305

220.2

[M+K]+

517.23239

216.2

[M+H-H2O]+

461.26649

204.4

[M+HCOO]-

523.26743

227.9

[M+CH3COO]-

537.28308

223.3

[M+Na-2H]-

499.24390

220.5

[M]+

478.26868

214.6

[M]-

478.26978

214.6

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

510761-86-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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