PubChemLite - 219580-11-7 (C28H41N7O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C

InChI

InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)

InChIKey

DXCUKNQANPLTEJ-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

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]+	524.33438	234.5
[M+Na]+	546.31632	237.1
[M-H]-	522.31982	238.8
[M+NH4]+	541.36092	237.0
[M+K]+	562.29026	233.6
[M+H-H2O]+	506.32436	221.8
[M+HCOO]-	568.32530	252.2
[M+CH3COO]-	582.34095	263.4
[M+Na-2H]-	544.30177	237.4
[M]+	523.32655	240.9
[M]-	523.32765	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.33438

234.5

[M+Na]+

546.31632

237.1

[M-H]-

522.31982

238.8

[M+NH4]+

541.36092

237.0

[M+K]+

562.29026

233.6

[M+H-H2O]+

506.32436

221.8

[M+HCOO]-

568.32530

252.2

[M+CH3COO]-

582.34095

263.4

[M+Na-2H]-

544.30177

237.4

[M]+

523.32655

240.9

[M]-

523.32765

240.9

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

219580-11-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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