PubChemLite - 510761-85-0 (C25H32N6O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCCN5CCOCC5

InChI

InChI=1S/C25H32N6O3/c26-22-19(24(32)27-18-7-2-1-3-8-18)17-20-23(28-21-9-4-5-11-30(21)25(20)33)31(22)12-6-10-29-13-15-34-16-14-29/h4-5,9,11,17-18,26H,1-3,6-8,10,12-16H2,(H,27,32)

InChIKey

VVCOPFMTXMMOIX-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-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]+	465.26088	212.7
[M+Na]+	487.24282	216.0
[M-H]-	463.24632	217.3
[M+NH4]+	482.28742	214.1
[M+K]+	503.21676	209.4
[M+H-H2O]+	447.25086	197.9
[M+HCOO]-	509.25180	221.8
[M+CH3COO]-	523.26745	217.1
[M+Na-2H]-	485.22827	215.5
[M]+	464.25305	207.4
[M]-	464.25415	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.26088

212.7

[M+Na]+

487.24282

216.0

[M-H]-

463.24632

217.3

[M+NH4]+

482.28742

214.1

[M+K]+

503.21676

209.4

[M+H-H2O]+

447.25086

197.9

[M+HCOO]-

509.25180

221.8

[M+CH3COO]-

523.26745

217.1

[M+Na-2H]-

485.22827

215.5

[M]+

464.25305

207.4

[M]-

464.25415

207.4

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

510761-85-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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