PubChemLite - Chembl106808 (C30H37N7O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=NC(=NC2=C1N=C(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)OCC

InChI

InChI=1S/C30H37N7O2/c1-5-37(6-2)20-14-15-21(4)31-27-26-28(35-29(34-27)36-30(38)39-7-3)33-25(23-18-12-9-13-19-23)24(32-26)22-16-10-8-11-17-22/h8-13,16-19,21H,5-7,14-15,20H2,1-4H3,(H2,31,33,34,35,36,38)

InChIKey

IDKNHJPIGDKZNA-UHFFFAOYSA-N

Compound name

ethyl N-[4-[5-(diethylamino)pentan-2-ylamino]-6,7-diphenylpteridin-2-yl]carbamate

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]+	528.30818	232.2
[M+Na]+	550.29012	234.3
[M-H]-	526.29362	237.5
[M+NH4]+	545.33472	232.1
[M+K]+	566.26406	228.1
[M+H-H2O]+	510.29816	217.1
[M+HCOO]-	572.29910	248.3
[M+CH3COO]-	586.31475	259.7
[M+Na-2H]-	548.27557	234.8
[M]+	527.30035	235.7
[M]-	527.30145	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.30818

232.2

[M+Na]+

550.29012

234.3

[M-H]-

526.29362

237.5

[M+NH4]+

545.33472

232.1

[M+K]+

566.26406

228.1

[M+H-H2O]+

510.29816

217.1

[M+HCOO]-

572.29910

248.3

[M+CH3COO]-

586.31475

259.7

[M+Na-2H]-

548.27557

234.8

[M]+

527.30035

235.7

[M]-

527.30145

235.7

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

Chembl106808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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