PubChemLite - 510760-89-1 (C24H25N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NC5CCCCC5

InChI

InChI=1S/C24H25N5O3/c1-15-7-5-11-28-21(15)27-22-19(24(28)31)13-18(23(30)26-16-8-3-2-4-9-16)20(25)29(22)14-17-10-6-12-32-17/h5-7,10-13,16,25H,2-4,8-9,14H2,1H3,(H,26,30)

InChIKey

MHQNWKAQKJYVOG-UHFFFAOYSA-N

Compound name

N-cyclohexyl-7-(furan-2-ylmethyl)-6-imino-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]+	432.20302	203.7
[M+Na]+	454.18496	211.3
[M-H]-	430.18846	212.3
[M+NH4]+	449.22956	210.6
[M+K]+	470.15890	205.1
[M+H-H2O]+	414.19300	191.8
[M+HCOO]-	476.19394	220.0
[M+CH3COO]-	490.20959	211.8
[M+Na-2H]-	452.17041	206.0
[M]+	431.19519	203.5
[M]-	431.19629	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.20302

203.7

[M+Na]+

454.18496

211.3

[M-H]-

430.18846

212.3

[M+NH4]+

449.22956

210.6

[M+K]+

470.15890

205.1

[M+H-H2O]+

414.19300

191.8

[M+HCOO]-

476.19394

220.0

[M+CH3COO]-

490.20959

211.8

[M+Na-2H]-

452.17041

206.0

[M]+

431.19519

203.5

[M]-

431.19629

203.5

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

510760-89-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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