PubChemLite - 159872-59-0 (C21H28N6O3)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC(=C2)OCC(CN3CCN(CC3)C4=NC(=NC(=C4)N)N)O)C(=O)C1

InChI

InChI=1S/C21H28N6O3/c22-19-11-20(25-21(23)24-19)27-8-6-26(7-9-27)12-15(28)13-30-16-4-5-17-14(10-16)2-1-3-18(17)29/h4-5,10-11,15,28H,1-3,6-9,12-13H2,(H4,22,23,24,25)

InChIKey

HDWFOMNKLWVZCU-UHFFFAOYSA-N

Compound name

6-[3-[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one

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]+	413.22958	200.2
[M+Na]+	435.21152	203.1
[M-H]-	411.21502	201.9
[M+NH4]+	430.25612	203.5
[M+K]+	451.18546	197.0
[M+H-H2O]+	395.21956	187.6
[M+HCOO]-	457.22050	209.5
[M+CH3COO]-	471.23615	204.9
[M+Na-2H]-	433.19697	200.0
[M]+	412.22175	192.7
[M]-	412.22285	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.22958

200.2

[M+Na]+

435.21152

203.1

[M-H]-

411.21502

201.9

[M+NH4]+

430.25612

203.5

[M+K]+

451.18546

197.0

[M+H-H2O]+

395.21956

187.6

[M+HCOO]-

457.22050

209.5

[M+CH3COO]-

471.23615

204.9

[M+Na-2H]-

433.19697

200.0

[M]+

412.22175

192.7

[M]-

412.22285

192.7

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

159872-59-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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